TY  - JOUR
AU  - Grubišić, Sonja
AU  - Dahmani, R.
AU  - Djordjević, Ivana
AU  - Sentić, Milica
AU  - Hochlaf, M.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5632
AB  - The removal of highly toxic gasses such as SO2 and H2S is important in various industrial and environmental applications. Metal organic frameworks (MOFs) are promising candidates for the capture of toxic gases owing to their favorable properties such as high selectivity, moisture stability, thermostability, acid gas resistance, high sorption capacity, and low-cost regenerability. In this study, we perform first principles density functional theory (DFT) and grand-canonical Monte Carlo (GCMC) simulations to investigate the capture of highly toxic gases, SO2 and H2S, by the recently designed ZTF and MAF-66 MOFs. Our results indicate that ZTF and MAF-66 show good adsorption performances for SO2 and H2S capture. The nature of the interactions between H2S or SO2 and the pore surface cavities was examined at the microscopic level. SO2 is adsorbed on the pore surface through two types of hydrogen bonds, either between O of SO2 with the closest H of the triazole 5-membred ring or between O of SO2 with the hydrogen of the amino group. For H2S inside the pores, the principal interactions between H2S and surface pores are due to a relatively strong hydrogen bonds established between the nitrogens of the organic part of MOFs and H2S. Also, we found that these interactions depend on the orientation of SO2/H2S inside the pores. Moreover, we have studied the influence of the presence of water and CO2 on H2S and SO2 capture by the ZTF MOF. The present GCMC simulations reveal that the addition of H2O molecules at low pressure leads to an enhancement of the H2S adsorption, in agreement with experimental findings. However, the presence of water molecules decreases the adsorption of SO2 irrespective of the pressure used. Besides, SO2 adsorption is increased in the presence of a small number of CO2 molecules, whereas the presence of carbon dioxide in ZTF pores has an unfavorable effect on the capture of H2S.
PB  - Royal Society of Chemistry (RSC)
T2  - Physical Chemistry Chemical Physics
T1  - Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks
VL  - 25
IS  - 2
SP  - 954
EP  - 965
DO  - 10.1039/D2CP04295A
ER  - 

@article{
author = "Grubišić, Sonja and Dahmani, R. and Djordjević, Ivana and Sentić, Milica and Hochlaf, M.",
year = "2023",
abstract = "The removal of highly toxic gasses such as SO2 and H2S is important in various industrial and environmental applications. Metal organic frameworks (MOFs) are promising candidates for the capture of toxic gases owing to their favorable properties such as high selectivity, moisture stability, thermostability, acid gas resistance, high sorption capacity, and low-cost regenerability. In this study, we perform first principles density functional theory (DFT) and grand-canonical Monte Carlo (GCMC) simulations to investigate the capture of highly toxic gases, SO2 and H2S, by the recently designed ZTF and MAF-66 MOFs. Our results indicate that ZTF and MAF-66 show good adsorption performances for SO2 and H2S capture. The nature of the interactions between H2S or SO2 and the pore surface cavities was examined at the microscopic level. SO2 is adsorbed on the pore surface through two types of hydrogen bonds, either between O of SO2 with the closest H of the triazole 5-membred ring or between O of SO2 with the hydrogen of the amino group. For H2S inside the pores, the principal interactions between H2S and surface pores are due to a relatively strong hydrogen bonds established between the nitrogens of the organic part of MOFs and H2S. Also, we found that these interactions depend on the orientation of SO2/H2S inside the pores. Moreover, we have studied the influence of the presence of water and CO2 on H2S and SO2 capture by the ZTF MOF. The present GCMC simulations reveal that the addition of H2O molecules at low pressure leads to an enhancement of the H2S adsorption, in agreement with experimental findings. However, the presence of water molecules decreases the adsorption of SO2 irrespective of the pressure used. Besides, SO2 adsorption is increased in the presence of a small number of CO2 molecules, whereas the presence of carbon dioxide in ZTF pores has an unfavorable effect on the capture of H2S.",
publisher = "Royal Society of Chemistry (RSC)",
journal = "Physical Chemistry Chemical Physics",
title = "Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks",
volume = "25",
number = "2",
pages = "954-965",
doi = "10.1039/D2CP04295A"
}

Grubišić, S., Dahmani, R., Djordjević, I., Sentić, M.,& Hochlaf, M.. (2023). Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks. in Physical Chemistry Chemical Physics
Royal Society of Chemistry (RSC)., 25(2), 954-965.
https://doi.org/10.1039/D2CP04295A

Grubišić S, Dahmani R, Djordjević I, Sentić M, Hochlaf M. Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks. in Physical Chemistry Chemical Physics. 2023;25(2):954-965.
doi:10.1039/D2CP04295A .

Grubišić, Sonja, Dahmani, R., Djordjević, Ivana, Sentić, Milica, Hochlaf, M., "Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks" in Physical Chemistry Chemical Physics, 25, no. 2 (2023):954-965,
https://doi.org/10.1039/D2CP04295A . .

TY  - JOUR
AU  - Radojković, Bojana
AU  - Marunkić, Dunja
AU  - Milošević, Milena
AU  - Grubišić, Sonja
AU  - Pejić, Jovanka
AU  - Jegdić, Bore
AU  - Marinković, Aleksandar
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5244
AB  - Green corrosion inhibitors, Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate, were tested in NaCl solution with the aim to evaluate their inhibitory effect on 7049 aluminum alloy and to propose a mechanism of their inhibitive action. Corrosion properties of the formed inhibitor layer were analyzed using electrochemical impedance spectroscopy, while the pit formation resistance was analyzed using potentiodynamic polarization tests. Morphology of the formed pits was evaluated by scanning electron microscope/energy-dispersive spectroscopy analysis. It was shown that Ce(III) propionate in NaCl solution has a noticeably higher protective ability than Ce(III) chloride and Ce(III) nitrate. The presence of cerium, propionate anions, and Al–O bonds in the inhibitive layer on the 7049 aluminum alloy surface was confirmed by X-ray photoelectron spectroscopy analysis. This indicates the formation of Ce propionate complexes and bonds via oxygen atoms from carboxylate anions with the metal surface. Density-functional theory methods were used for the geometry optimization of possible Ce propionate complexes as corrosion inhibitors.
PB  - Wiley
T2  - Materials and Corrosion
T1  - Analysis of the Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate as corrosion inhibitor of the aluminum alloys in NaCl solution
DO  - 10.1002/maco.202213177
ER  - 

@article{
author = "Radojković, Bojana and Marunkić, Dunja and Milošević, Milena and Grubišić, Sonja and Pejić, Jovanka and Jegdić, Bore and Marinković, Aleksandar",
year = "2022",
abstract = "Green corrosion inhibitors, Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate, were tested in NaCl solution with the aim to evaluate their inhibitory effect on 7049 aluminum alloy and to propose a mechanism of their inhibitive action. Corrosion properties of the formed inhibitor layer were analyzed using electrochemical impedance spectroscopy, while the pit formation resistance was analyzed using potentiodynamic polarization tests. Morphology of the formed pits was evaluated by scanning electron microscope/energy-dispersive spectroscopy analysis. It was shown that Ce(III) propionate in NaCl solution has a noticeably higher protective ability than Ce(III) chloride and Ce(III) nitrate. The presence of cerium, propionate anions, and Al–O bonds in the inhibitive layer on the 7049 aluminum alloy surface was confirmed by X-ray photoelectron spectroscopy analysis. This indicates the formation of Ce propionate complexes and bonds via oxygen atoms from carboxylate anions with the metal surface. Density-functional theory methods were used for the geometry optimization of possible Ce propionate complexes as corrosion inhibitors.",
publisher = "Wiley",
journal = "Materials and Corrosion",
title = "Analysis of the Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate as corrosion inhibitor of the aluminum alloys in NaCl solution",
doi = "10.1002/maco.202213177"
}

Radojković, B., Marunkić, D., Milošević, M., Grubišić, S., Pejić, J., Jegdić, B.,& Marinković, A.. (2022). Analysis of the Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate as corrosion inhibitor of the aluminum alloys in NaCl solution. in Materials and Corrosion
Wiley..
https://doi.org/10.1002/maco.202213177

Radojković B, Marunkić D, Milošević M, Grubišić S, Pejić J, Jegdić B, Marinković A. Analysis of the Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate as corrosion inhibitor of the aluminum alloys in NaCl solution. in Materials and Corrosion. 2022;.
doi:10.1002/maco.202213177 .

Radojković, Bojana, Marunkić, Dunja, Milošević, Milena, Grubišić, Sonja, Pejić, Jovanka, Jegdić, Bore, Marinković, Aleksandar, "Analysis of the Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate as corrosion inhibitor of the aluminum alloys in NaCl solution" in Materials and Corrosion (2022),
https://doi.org/10.1002/maco.202213177 . .

TY  - JOUR
AU  - Reis, Heribert
AU  - Żuchowski, Piotr
AU  - Grubišić, Sonja
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5578
AB  - Editorial on the Research Topic: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments
PB  - Frontiers Media SA
T2  - Frontiers in Chemistry
T1  - Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments
VL  - 10
DO  - 10.3389/fchem.2022.941269
ER  - 

@article{
author = "Reis, Heribert and Żuchowski, Piotr and Grubišić, Sonja",
year = "2022",
abstract = "Editorial on the Research Topic: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments",
publisher = "Frontiers Media SA",
journal = "Frontiers in Chemistry",
title = "Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments",
volume = "10",
doi = "10.3389/fchem.2022.941269"
}

Reis, H., Żuchowski, P.,& Grubišić, S.. (2022). Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments. in Frontiers in Chemistry
Frontiers Media SA., 10.
https://doi.org/10.3389/fchem.2022.941269

Reis H, Żuchowski P, Grubišić S. Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments. in Frontiers in Chemistry. 2022;10.
doi:10.3389/fchem.2022.941269 .

Reis, Heribert, Żuchowski, Piotr, Grubišić, Sonja, "Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments" in Frontiers in Chemistry, 10 (2022),
https://doi.org/10.3389/fchem.2022.941269 . .

TY  - DATA
AU  - Dahmani, Rahma
AU  - Grubišić, Sonja
AU  - Đorđević, Ivana
AU  - Ben Yaghlane, Saida
AU  - Boughdiri, S.
AU  - Chambaud, Gilberte
AU  - Hochlaf, Majdi
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4512
AB  - Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.
PB  - American Institute of Physics (AIP Publishing)
T2  - Journal of Chemical Physics
T1  - Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"
UR  - https://hdl.handle.net/21.15107/rcub_cer_4512
ER  - 

@misc{
author = "Dahmani, Rahma and Grubišić, Sonja and Đorđević, Ivana and Ben Yaghlane, Saida and Boughdiri, S. and Chambaud, Gilberte and Hochlaf, Majdi",
year = "2021",
abstract = "Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.",
publisher = "American Institute of Physics (AIP Publishing)",
journal = "Journal of Chemical Physics",
title = "Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"",
url = "https://hdl.handle.net/21.15107/rcub_cer_4512"
}

Dahmani, R., Grubišić, S., Đorđević, I., Ben Yaghlane, S., Boughdiri, S., Chambaud, G.,& Hochlaf, M.. (2021). Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption". in Journal of Chemical Physics
American Institute of Physics (AIP Publishing)..
https://hdl.handle.net/21.15107/rcub_cer_4512

Dahmani R, Grubišić S, Đorđević I, Ben Yaghlane S, Boughdiri S, Chambaud G, Hochlaf M. Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption". in Journal of Chemical Physics. 2021;.
https://hdl.handle.net/21.15107/rcub_cer_4512 .

Dahmani, Rahma, Grubišić, Sonja, Đorđević, Ivana, Ben Yaghlane, Saida, Boughdiri, S., Chambaud, Gilberte, Hochlaf, Majdi, "Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"" in Journal of Chemical Physics (2021),
https://hdl.handle.net/21.15107/rcub_cer_4512 .

TY  - JOUR
AU  - Dahmani, Rahma
AU  - Grubišić, Sonja
AU  - Đorđević, Ivana
AU  - Ben Yaghlane, Saida
AU  - Boughdiri, S.
AU  - Chambaud, Gilberte
AU  - Hochlaf, Majdi
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4511
AB  - In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc Triazolate based Framework (ZTF), is obtained by replacing the amine-organic linker of MAF-66 by a triazole, and its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations based on generic classical force fields to correctly predict the adsorption isotherms of CO2 and H2O. For water adsorption in MAF-66 and ZTF, simulations revealed that the strong hydrogen bonding interactions of water with the N atoms of triazole rings of the frameworks are the main driving forces for the high adsorption uptake of water. We also show that the proposed ZTF porous material exhibits exceptional high CO2 uptake capacity at low pressure, better than MAF-66. Moreover, the nature of the interactions between CO2 and the MAF-66 and ZTF surface cavities was examined at the microscopic level. Computations show that the interactions occur at two different sites, consisting of Lewis acid-Lewis base interactions and hydrogen bonding, together with obvious electrostatic interactions. In addition, we investigated the influence of the presence of H2O molecules on the CO2 adsorption on the ZTF MOF. GCMC simulations reveal that the addition of H2O molecules leads to an enhancement of the CO2 adsorption at very low pressures but a reduction of this CO2 adsorption at higher pressures.
PB  - American Institute of Physics (AIP Publishing)
T2  - Journal of Chemical Physics
T1  - In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption
VL  - 154
IS  - 2
SP  - 024303
DO  - 10.1063/5.0037594
ER  - 

@article{
author = "Dahmani, Rahma and Grubišić, Sonja and Đorđević, Ivana and Ben Yaghlane, Saida and Boughdiri, S. and Chambaud, Gilberte and Hochlaf, Majdi",
year = "2021",
abstract = "In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc Triazolate based Framework (ZTF), is obtained by replacing the amine-organic linker of MAF-66 by a triazole, and its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations based on generic classical force fields to correctly predict the adsorption isotherms of CO2 and H2O. For water adsorption in MAF-66 and ZTF, simulations revealed that the strong hydrogen bonding interactions of water with the N atoms of triazole rings of the frameworks are the main driving forces for the high adsorption uptake of water. We also show that the proposed ZTF porous material exhibits exceptional high CO2 uptake capacity at low pressure, better than MAF-66. Moreover, the nature of the interactions between CO2 and the MAF-66 and ZTF surface cavities was examined at the microscopic level. Computations show that the interactions occur at two different sites, consisting of Lewis acid-Lewis base interactions and hydrogen bonding, together with obvious electrostatic interactions. In addition, we investigated the influence of the presence of H2O molecules on the CO2 adsorption on the ZTF MOF. GCMC simulations reveal that the addition of H2O molecules leads to an enhancement of the CO2 adsorption at very low pressures but a reduction of this CO2 adsorption at higher pressures.",
publisher = "American Institute of Physics (AIP Publishing)",
journal = "Journal of Chemical Physics",
title = "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption",
volume = "154",
number = "2",
pages = "024303",
doi = "10.1063/5.0037594"
}

Dahmani, R., Grubišić, S., Đorđević, I., Ben Yaghlane, S., Boughdiri, S., Chambaud, G.,& Hochlaf, M.. (2021). In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption. in Journal of Chemical Physics
American Institute of Physics (AIP Publishing)., 154(2), 024303.
https://doi.org/10.1063/5.0037594

Dahmani R, Grubišić S, Đorđević I, Ben Yaghlane S, Boughdiri S, Chambaud G, Hochlaf M. In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption. in Journal of Chemical Physics. 2021;154(2):024303.
doi:10.1063/5.0037594 .

Dahmani, Rahma, Grubišić, Sonja, Đorđević, Ivana, Ben Yaghlane, Saida, Boughdiri, S., Chambaud, Gilberte, Hochlaf, Majdi, "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption" in Journal of Chemical Physics, 154, no. 2 (2021):024303,
https://doi.org/10.1063/5.0037594 . .

TY  - JOUR
AU  - Jovanović, Milan
AU  - Turković, Nemanja
AU  - Ivković, Branka
AU  - Vujić, Zorica
AU  - Nikolić, Katarina
AU  - Grubišić, Sonja
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4775
AB  - HIV protease inhibitors are one of the most important agents for the treatment of HIV infection. In this work, molecular modeling studies combining 3D-QSAR, molecular docking, MESP, HOMO, and LUMO energy calculations were performed on propiophenone derivatives to explore structure activity relationships and structural requirements for the inhibitory activity. The aim of this study was to create a field point–based 3D-QSAR (3D-Quantitative structure-activity relationship) model by using chalcone structures with anti-HIV-1 protease activity from our previous study and to design new potentially more potent and safer inhibitors. The developed model showed acceptable predictive and descriptive capability as represented by standard statistical parameters R2 (0.94) and Q2 (0.59). High correlation between experimental and predicted activities of training set is noticed. All compounds fit into the defined applicability domain. The derived pharmacophoric features were further supported by MESP and Mulliken charge analysis using density functional theory. Statistically significant variables from 3D-QSAR were used to define key structural characteristics which enhance anti-HIV-1 protease activity. This information has been used to design new structures with anti-HIV-1 protease activity. Docking studies were conducted to understand the interactions in predicted compounds. All the compounds were subjected to in silico ADMET profiling in order to select the best potential drug candidates.
PB  - Springer Nature
T2  - Structural Chemistry
T1  - 3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity
DO  - 10.1007/s11224-021-01810-1
ER  - 

@article{
author = "Jovanović, Milan and Turković, Nemanja and Ivković, Branka and Vujić, Zorica and Nikolić, Katarina and Grubišić, Sonja",
year = "2021",
abstract = "HIV protease inhibitors are one of the most important agents for the treatment of HIV infection. In this work, molecular modeling studies combining 3D-QSAR, molecular docking, MESP, HOMO, and LUMO energy calculations were performed on propiophenone derivatives to explore structure activity relationships and structural requirements for the inhibitory activity. The aim of this study was to create a field point–based 3D-QSAR (3D-Quantitative structure-activity relationship) model by using chalcone structures with anti-HIV-1 protease activity from our previous study and to design new potentially more potent and safer inhibitors. The developed model showed acceptable predictive and descriptive capability as represented by standard statistical parameters R2 (0.94) and Q2 (0.59). High correlation between experimental and predicted activities of training set is noticed. All compounds fit into the defined applicability domain. The derived pharmacophoric features were further supported by MESP and Mulliken charge analysis using density functional theory. Statistically significant variables from 3D-QSAR were used to define key structural characteristics which enhance anti-HIV-1 protease activity. This information has been used to design new structures with anti-HIV-1 protease activity. Docking studies were conducted to understand the interactions in predicted compounds. All the compounds were subjected to in silico ADMET profiling in order to select the best potential drug candidates.",
publisher = "Springer Nature",
journal = "Structural Chemistry",
title = "3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity",
doi = "10.1007/s11224-021-01810-1"
}

Jovanović, M., Turković, N., Ivković, B., Vujić, Z., Nikolić, K.,& Grubišić, S.. (2021). 3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity. in Structural Chemistry
Springer Nature..
https://doi.org/10.1007/s11224-021-01810-1

Jovanović M, Turković N, Ivković B, Vujić Z, Nikolić K, Grubišić S. 3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity. in Structural Chemistry. 2021;.
doi:10.1007/s11224-021-01810-1 .

Jovanović, Milan, Turković, Nemanja, Ivković, Branka, Vujić, Zorica, Nikolić, Katarina, Grubišić, Sonja, "3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity" in Structural Chemistry (2021),
https://doi.org/10.1007/s11224-021-01810-1 . .

TY  - JOUR
AU  - Adejumo, Temiloluwa T.
AU  - Tzouras, Nikolaos V.
AU  - Zorba, Leandros P.
AU  - Radanović, Dušanka
AU  - Pevec, Andrej
AU  - Grubišić, Sonja
AU  - Mitić, Dragana
AU  - Anđelković, Katarina
AU  - Vougioukalakis, Georgios C.
AU  - Čobeljić, Božidar
AU  - Turel, Iztok
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3711
AB  - Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction methods. The complexes 1, 2 and recently synthesized [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 were tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. The gas-phase geometry optimization of newly synthesized and characterized Zn(II) complexes has been computed at the density functional theory (DFT)/B3LYP/6–31G level of theory, while the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO and LUMO) energies were calculated within the time-dependent density functional theory (TD-DFT) at B3LYP/6-31G and B3LYP/6-311G(d,p) levels of theory. From the energies of frontier molecular orbitals (HOMO–LUMO), the reactivity descriptors, such as chemical potential (μ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω) have been calculated. The energetic behavior of the investigated compounds (1 and 2) has been examined in gas phase and solvent media using the polarizable continuum model. For comparison reasons, the same calculations have been performed for recently synthesized [ZnL3(NCS)2] complex 3. DFT results show that compound 1 has the smaller frontier orbital gap so, it is more polarizable and is associated with a higher chemical reactivity, low kinetic stability and is termed as soft molecule.
PB  - MDPI
T2  - Molecules
T1  - Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes
VL  - 25
IS  - 18
SP  - 4043
DO  - 10.3390/molecules25184043
ER  - 

@article{
author = "Adejumo, Temiloluwa T. and Tzouras, Nikolaos V. and Zorba, Leandros P. and Radanović, Dušanka and Pevec, Andrej and Grubišić, Sonja and Mitić, Dragana and Anđelković, Katarina and Vougioukalakis, Georgios C. and Čobeljić, Božidar and Turel, Iztok",
year = "2020",
abstract = "Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction methods. The complexes 1, 2 and recently synthesized [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 were tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. The gas-phase geometry optimization of newly synthesized and characterized Zn(II) complexes has been computed at the density functional theory (DFT)/B3LYP/6–31G level of theory, while the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO and LUMO) energies were calculated within the time-dependent density functional theory (TD-DFT) at B3LYP/6-31G and B3LYP/6-311G(d,p) levels of theory. From the energies of frontier molecular orbitals (HOMO–LUMO), the reactivity descriptors, such as chemical potential (μ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω) have been calculated. The energetic behavior of the investigated compounds (1 and 2) has been examined in gas phase and solvent media using the polarizable continuum model. For comparison reasons, the same calculations have been performed for recently synthesized [ZnL3(NCS)2] complex 3. DFT results show that compound 1 has the smaller frontier orbital gap so, it is more polarizable and is associated with a higher chemical reactivity, low kinetic stability and is termed as soft molecule.",
publisher = "MDPI",
journal = "Molecules",
title = "Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes",
volume = "25",
number = "18",
pages = "4043",
doi = "10.3390/molecules25184043"
}

Adejumo, T. T., Tzouras, N. V., Zorba, L. P., Radanović, D., Pevec, A., Grubišić, S., Mitić, D., Anđelković, K., Vougioukalakis, G. C., Čobeljić, B.,& Turel, I.. (2020). Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes. in Molecules
MDPI., 25(18), 4043.
https://doi.org/10.3390/molecules25184043

Adejumo TT, Tzouras NV, Zorba LP, Radanović D, Pevec A, Grubišić S, Mitić D, Anđelković K, Vougioukalakis GC, Čobeljić B, Turel I. Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes. in Molecules. 2020;25(18):4043.
doi:10.3390/molecules25184043 .

Adejumo, Temiloluwa T., Tzouras, Nikolaos V., Zorba, Leandros P., Radanović, Dušanka, Pevec, Andrej, Grubišić, Sonja, Mitić, Dragana, Anđelković, Katarina, Vougioukalakis, Georgios C., Čobeljić, Božidar, Turel, Iztok, "Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes" in Molecules, 25, no. 18 (2020):4043,
https://doi.org/10.3390/molecules25184043 . .

TY  - JOUR
AU  - Nikolić, Stefan
AU  - Grgurić-Šipka, Sanja
AU  - Đorđević, Ivana
AU  - Dahmani, Rahma
AU  - Dekanski, Dragana
AU  - Vidičević, Sašenka
AU  - Tošić, Jelena
AU  - Mitić, Dragana
AU  - Grubišić, Sonja
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3259
AB  - In search for antitumor metal-based drugs that would mitigate the severe side-effects of cisplatin, Ru(II) complexes are gaining increasing recent interest. In this work, we report on the synthesis, characterization (1H- and 13C-NMR, FT-IR), and cytotoxicity studies of two new half-sandwich organometallic Ru(II) complexes of the general formula [Ru(η6-arene)(XY)Cl](PF6) where arene = benzene or toluene and XY = bidentates: dipyrido[3,2-a:2′,3′-c]phenazine (dppz) or 2-(9-anthryl)-1H-imidazo[4,5-f][1,10]phenanthroline (aip), which are bound to Ru(II) via two phenanthroline-N atoms in a characteristic “piano-stool” configuration of Ru(II)-arene complexes—as confirmed by vibrational and NMR spectra. In addition, cytotoxic studies were performed for similar half-sandwich organometallic [Ru(η6-p-cymene)(Me2dppz)Cl]PF6 complex (Me2dppz = 11,12-dimethyl-dipyrido[3,2-a:2′,3′-c]phenazine). This study is complemented with elaborate modeling with density functional theory (DFT) calculations, which provided insight into reactive sites of Ru(II) structures, further detailed by molecular docking on the B-DNA dodecamer, which identified binding sites and affinities: most pronounced for the [Ru(η6-benzene)(aip)Cl](PF6) in both A-T and G-C regions of the DNA minor groove. Cytotoxic activity was probed versus tumor cell lines B16, C6, and U251 (B16 mouse melanoma, C6 rat glioma, U251 human glioblastoma) and non-tumor cell line HACAT (HACAT normal human keratinocytes).
PB  - Taylor & Francis
T2  - Journal of Coordination Chemistry
T1  - Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling
VL  - 72
IS  - 1
SP  - 148
EP  - 163
DO  - 10.1080/00958972.2018.1553298
ER  - 

@article{
author = "Nikolić, Stefan and Grgurić-Šipka, Sanja and Đorđević, Ivana and Dahmani, Rahma and Dekanski, Dragana and Vidičević, Sašenka and Tošić, Jelena and Mitić, Dragana and Grubišić, Sonja",
year = "2019",
abstract = "In search for antitumor metal-based drugs that would mitigate the severe side-effects of cisplatin, Ru(II) complexes are gaining increasing recent interest. In this work, we report on the synthesis, characterization (1H- and 13C-NMR, FT-IR), and cytotoxicity studies of two new half-sandwich organometallic Ru(II) complexes of the general formula [Ru(η6-arene)(XY)Cl](PF6) where arene = benzene or toluene and XY = bidentates: dipyrido[3,2-a:2′,3′-c]phenazine (dppz) or 2-(9-anthryl)-1H-imidazo[4,5-f][1,10]phenanthroline (aip), which are bound to Ru(II) via two phenanthroline-N atoms in a characteristic “piano-stool” configuration of Ru(II)-arene complexes—as confirmed by vibrational and NMR spectra. In addition, cytotoxic studies were performed for similar half-sandwich organometallic [Ru(η6-p-cymene)(Me2dppz)Cl]PF6 complex (Me2dppz = 11,12-dimethyl-dipyrido[3,2-a:2′,3′-c]phenazine). This study is complemented with elaborate modeling with density functional theory (DFT) calculations, which provided insight into reactive sites of Ru(II) structures, further detailed by molecular docking on the B-DNA dodecamer, which identified binding sites and affinities: most pronounced for the [Ru(η6-benzene)(aip)Cl](PF6) in both A-T and G-C regions of the DNA minor groove. Cytotoxic activity was probed versus tumor cell lines B16, C6, and U251 (B16 mouse melanoma, C6 rat glioma, U251 human glioblastoma) and non-tumor cell line HACAT (HACAT normal human keratinocytes).",
publisher = "Taylor & Francis",
journal = "Journal of Coordination Chemistry",
title = "Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling",
volume = "72",
number = "1",
pages = "148-163",
doi = "10.1080/00958972.2018.1553298"
}

Nikolić, S., Grgurić-Šipka, S., Đorđević, I., Dahmani, R., Dekanski, D., Vidičević, S., Tošić, J., Mitić, D.,& Grubišić, S.. (2019). Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling. in Journal of Coordination Chemistry
Taylor & Francis., 72(1), 148-163.
https://doi.org/10.1080/00958972.2018.1553298

Nikolić S, Grgurić-Šipka S, Đorđević I, Dahmani R, Dekanski D, Vidičević S, Tošić J, Mitić D, Grubišić S. Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling. in Journal of Coordination Chemistry. 2019;72(1):148-163.
doi:10.1080/00958972.2018.1553298 .

Nikolić, Stefan, Grgurić-Šipka, Sanja, Đorđević, Ivana, Dahmani, Rahma, Dekanski, Dragana, Vidičević, Sašenka, Tošić, Jelena, Mitić, Dragana, Grubišić, Sonja, "Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling" in Journal of Coordination Chemistry, 72, no. 1 (2019):148-163,
https://doi.org/10.1080/00958972.2018.1553298 . .

TY  - JOUR
AU  - Nikolić, Stefan
AU  - Grgurić-Šipka, Sanja
AU  - Đorđević, Ivana
AU  - Dahmani, Rahma
AU  - Dekanski, Dragana
AU  - Vidičević, Sašenka
AU  - Tošić, Jelena
AU  - Mitić, Dragana
AU  - Grubišić, Sonja
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3260
AB  - In search for antitumor metal-based drugs that would mitigate the severe side-effects of cisplatin, Ru(II) complexes are gaining increasing recent interest. In this work, we report on the synthesis, characterization (1H- and 13C-NMR, FT-IR), and cytotoxicity studies of two new half-sandwich organometallic Ru(II) complexes of the general formula [Ru(η6-arene)(XY)Cl](PF6) where arene = benzene or toluene and XY = bidentates: dipyrido[3,2-a:2′,3′-c]phenazine (dppz) or 2-(9-anthryl)-1H-imidazo[4,5-f][1,10]phenanthroline (aip), which are bound to Ru(II) via two phenanthroline-N atoms in a characteristic “piano-stool” configuration of Ru(II)-arene complexes—as confirmed by vibrational and NMR spectra. In addition, cytotoxic studies were performed for similar half-sandwich organometallic [Ru(η6-p-cymene)(Me2dppz)Cl]PF6 complex (Me2dppz = 11,12-dimethyl-dipyrido[3,2-a:2′,3′-c]phenazine). This study is complemented with elaborate modeling with density functional theory (DFT) calculations, which provided insight into reactive sites of Ru(II) structures, further detailed by molecular docking on the B-DNA dodecamer, which identified binding sites and affinities: most pronounced for the [Ru(η6-benzene)(aip)Cl](PF6) in both A-T and G-C regions of the DNA minor groove. Cytotoxic activity was probed versus tumor cell lines B16, C6, and U251 (B16 mouse melanoma, C6 rat glioma, U251 human glioblastoma) and non-tumor cell line HACAT (HACAT normal human keratinocytes).
PB  - Taylor & Francis
T2  - Journal of Coordination Chemistry
T1  - Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling
VL  - 72
IS  - 1
SP  - 148
EP  - 163
DO  - 10.1080/00958972.2018.1553298
ER  - 

@article{
author = "Nikolić, Stefan and Grgurić-Šipka, Sanja and Đorđević, Ivana and Dahmani, Rahma and Dekanski, Dragana and Vidičević, Sašenka and Tošić, Jelena and Mitić, Dragana and Grubišić, Sonja",
year = "2019",
abstract = "In search for antitumor metal-based drugs that would mitigate the severe side-effects of cisplatin, Ru(II) complexes are gaining increasing recent interest. In this work, we report on the synthesis, characterization (1H- and 13C-NMR, FT-IR), and cytotoxicity studies of two new half-sandwich organometallic Ru(II) complexes of the general formula [Ru(η6-arene)(XY)Cl](PF6) where arene = benzene or toluene and XY = bidentates: dipyrido[3,2-a:2′,3′-c]phenazine (dppz) or 2-(9-anthryl)-1H-imidazo[4,5-f][1,10]phenanthroline (aip), which are bound to Ru(II) via two phenanthroline-N atoms in a characteristic “piano-stool” configuration of Ru(II)-arene complexes—as confirmed by vibrational and NMR spectra. In addition, cytotoxic studies were performed for similar half-sandwich organometallic [Ru(η6-p-cymene)(Me2dppz)Cl]PF6 complex (Me2dppz = 11,12-dimethyl-dipyrido[3,2-a:2′,3′-c]phenazine). This study is complemented with elaborate modeling with density functional theory (DFT) calculations, which provided insight into reactive sites of Ru(II) structures, further detailed by molecular docking on the B-DNA dodecamer, which identified binding sites and affinities: most pronounced for the [Ru(η6-benzene)(aip)Cl](PF6) in both A-T and G-C regions of the DNA minor groove. Cytotoxic activity was probed versus tumor cell lines B16, C6, and U251 (B16 mouse melanoma, C6 rat glioma, U251 human glioblastoma) and non-tumor cell line HACAT (HACAT normal human keratinocytes).",
publisher = "Taylor & Francis",
journal = "Journal of Coordination Chemistry",
title = "Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling",
volume = "72",
number = "1",
pages = "148-163",
doi = "10.1080/00958972.2018.1553298"
}

Nikolić, S., Grgurić-Šipka, S., Đorđević, I., Dahmani, R., Dekanski, D., Vidičević, S., Tošić, J., Mitić, D.,& Grubišić, S.. (2019). Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling. in Journal of Coordination Chemistry
Taylor & Francis., 72(1), 148-163.
https://doi.org/10.1080/00958972.2018.1553298

Nikolić S, Grgurić-Šipka S, Đorđević I, Dahmani R, Dekanski D, Vidičević S, Tošić J, Mitić D, Grubišić S. Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling. in Journal of Coordination Chemistry. 2019;72(1):148-163.
doi:10.1080/00958972.2018.1553298 .

Nikolić, Stefan, Grgurić-Šipka, Sanja, Đorđević, Ivana, Dahmani, Rahma, Dekanski, Dragana, Vidičević, Sašenka, Tošić, Jelena, Mitić, Dragana, Grubišić, Sonja, "Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling" in Journal of Coordination Chemistry, 72, no. 1 (2019):148-163,
https://doi.org/10.1080/00958972.2018.1553298 . .

TY  - JOUR
AU  - Dahmani, Rahma
AU  - Grubišić, Sonja
AU  - Yaghlane, Saida Ben
AU  - Boughdiri, Salima
AU  - Hochlaf, Majdi
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3270
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3271
AB  - Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) clusters and CO2 and/or H2O. In sum, we characterized two modes of bonding of [Zn2+-Tz] with CO2/H2O: the interaction is established through (i) a covalent bond between Zn2+ of [Zn2+-Tz] and oxygen atoms of CO2 or H2O and (ii) hydrogen bonds through N–H or C–H of [Zn2+-Tz] and oxygen atoms of H2O or CO2, N–H···O. We also identified intramolecular proton transfer processes induced by complexation. Indeed, water drastically changes the shape of the energy profiles of the tautomeric phenomena through strong lowering of the potential barriers to tautomerism. The comparison to [Zn2+-Im] subunits formed with Zn2+ and imidazole shows that the efficiency of Tz-based compounds for CO2 capture and uptake is due to the incorporation of more accessible nitrogen donor sites in Tzs compared to imidazoles. Since [Zn2+-Tz] clusters are subunits of an organometallic nanoporous materials and Zn–proteins, our data are useful for deriving force fields for macromolecular simulations of these materials. Our work also suggests the consideration of traces of water to better model the CO2 sequestration and reactivity on macromolecular entities such as pores or active sites.
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry A
T1  - Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications
VL  - 123
IS  - 26
SP  - 5555
EP  - 5565
DO  - 10.1021/acs.jpca.9b03228
ER  - 

@article{
author = "Dahmani, Rahma and Grubišić, Sonja and Yaghlane, Saida Ben and Boughdiri, Salima and Hochlaf, Majdi",
year = "2019",
abstract = "Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) clusters and CO2 and/or H2O. In sum, we characterized two modes of bonding of [Zn2+-Tz] with CO2/H2O: the interaction is established through (i) a covalent bond between Zn2+ of [Zn2+-Tz] and oxygen atoms of CO2 or H2O and (ii) hydrogen bonds through N–H or C–H of [Zn2+-Tz] and oxygen atoms of H2O or CO2, N–H···O. We also identified intramolecular proton transfer processes induced by complexation. Indeed, water drastically changes the shape of the energy profiles of the tautomeric phenomena through strong lowering of the potential barriers to tautomerism. The comparison to [Zn2+-Im] subunits formed with Zn2+ and imidazole shows that the efficiency of Tz-based compounds for CO2 capture and uptake is due to the incorporation of more accessible nitrogen donor sites in Tzs compared to imidazoles. Since [Zn2+-Tz] clusters are subunits of an organometallic nanoporous materials and Zn–proteins, our data are useful for deriving force fields for macromolecular simulations of these materials. Our work also suggests the consideration of traces of water to better model the CO2 sequestration and reactivity on macromolecular entities such as pores or active sites.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry A",
title = "Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications",
volume = "123",
number = "26",
pages = "5555-5565",
doi = "10.1021/acs.jpca.9b03228"
}

Dahmani, R., Grubišić, S., Yaghlane, S. B., Boughdiri, S.,& Hochlaf, M.. (2019). Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications. in The Journal of Physical Chemistry A
American Chemical Society (ACS)., 123(26), 5555-5565.
https://doi.org/10.1021/acs.jpca.9b03228

Dahmani R, Grubišić S, Yaghlane SB, Boughdiri S, Hochlaf M. Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications. in The Journal of Physical Chemistry A. 2019;123(26):5555-5565.
doi:10.1021/acs.jpca.9b03228 .

Dahmani, Rahma, Grubišić, Sonja, Yaghlane, Saida Ben, Boughdiri, Salima, Hochlaf, Majdi, "Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications" in The Journal of Physical Chemistry A, 123, no. 26 (2019):5555-5565,
https://doi.org/10.1021/acs.jpca.9b03228 . .

TY  - JOUR
AU  - Dahmani, Rahma
AU  - Grubišić, Sonja
AU  - Yaghlane, Saida Ben
AU  - Boughdiri, Salima
AU  - Hochlaf, Majdi
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3270
AB  - Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) clusters and CO2 and/or H2O. In sum, we characterized two modes of bonding of [Zn2+-Tz] with CO2/H2O: the interaction is established through (i) a covalent bond between Zn2+ of [Zn2+-Tz] and oxygen atoms of CO2 or H2O and (ii) hydrogen bonds through N–H or C–H of [Zn2+-Tz] and oxygen atoms of H2O or CO2, N–H···O. We also identified intramolecular proton transfer processes induced by complexation. Indeed, water drastically changes the shape of the energy profiles of the tautomeric phenomena through strong lowering of the potential barriers to tautomerism. The comparison to [Zn2+-Im] subunits formed with Zn2+ and imidazole shows that the efficiency of Tz-based compounds for CO2 capture and uptake is due to the incorporation of more accessible nitrogen donor sites in Tzs compared to imidazoles. Since [Zn2+-Tz] clusters are subunits of an organometallic nanoporous materials and Zn–proteins, our data are useful for deriving force fields for macromolecular simulations of these materials. Our work also suggests the consideration of traces of water to better model the CO2 sequestration and reactivity on macromolecular entities such as pores or active sites.
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry A
T1  - Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications
VL  - 123
IS  - 26
SP  - 5555
EP  - 5565
DO  - 10.1021/acs.jpca.9b03228
ER  - 

@article{
author = "Dahmani, Rahma and Grubišić, Sonja and Yaghlane, Saida Ben and Boughdiri, Salima and Hochlaf, Majdi",
year = "2019",
abstract = "Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) clusters and CO2 and/or H2O. In sum, we characterized two modes of bonding of [Zn2+-Tz] with CO2/H2O: the interaction is established through (i) a covalent bond between Zn2+ of [Zn2+-Tz] and oxygen atoms of CO2 or H2O and (ii) hydrogen bonds through N–H or C–H of [Zn2+-Tz] and oxygen atoms of H2O or CO2, N–H···O. We also identified intramolecular proton transfer processes induced by complexation. Indeed, water drastically changes the shape of the energy profiles of the tautomeric phenomena through strong lowering of the potential barriers to tautomerism. The comparison to [Zn2+-Im] subunits formed with Zn2+ and imidazole shows that the efficiency of Tz-based compounds for CO2 capture and uptake is due to the incorporation of more accessible nitrogen donor sites in Tzs compared to imidazoles. Since [Zn2+-Tz] clusters are subunits of an organometallic nanoporous materials and Zn–proteins, our data are useful for deriving force fields for macromolecular simulations of these materials. Our work also suggests the consideration of traces of water to better model the CO2 sequestration and reactivity on macromolecular entities such as pores or active sites.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry A",
title = "Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications",
volume = "123",
number = "26",
pages = "5555-5565",
doi = "10.1021/acs.jpca.9b03228"
}

Dahmani, R., Grubišić, S., Yaghlane, S. B., Boughdiri, S.,& Hochlaf, M.. (2019). Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications. in The Journal of Physical Chemistry A
American Chemical Society (ACS)., 123(26), 5555-5565.
https://doi.org/10.1021/acs.jpca.9b03228

Dahmani R, Grubišić S, Yaghlane SB, Boughdiri S, Hochlaf M. Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications. in The Journal of Physical Chemistry A. 2019;123(26):5555-5565.
doi:10.1021/acs.jpca.9b03228 .

Dahmani, Rahma, Grubišić, Sonja, Yaghlane, Saida Ben, Boughdiri, Salima, Hochlaf, Majdi, "Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications" in The Journal of Physical Chemistry A, 123, no. 26 (2019):5555-5565,
https://doi.org/10.1021/acs.jpca.9b03228 . .

TY  - JOUR
AU  - Anđelković, Katarina
AU  - Pevec, Andrej
AU  - Grubišić, Sonja
AU  - Turel, Iztok
AU  - Čobeljić, Božidar
AU  - Milenković, Milica R.
AU  - Keškić, Tanja
AU  - Radanović, Dušanka
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2339
AB  - The mixed chloride-azide [ZnL(N-3)(1.65)Cl-0.35] (1) and chloride-isocyanate [CdL(NCO)(1.64)Cl-0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium aceto-hydrazide chloride (Girard's T reagent) (HLCl) have been prepared and characterized by X-ray crystallography. In complexes 1 and 2, Znl and Cd1 ions, respectively, are five-coordinated in a distorted square based pyramidal geometry with NNO set of donor atoms of deprotonated hydrazone ligand and two monodentate ligands N-3(-) and/or N-3(-) and Cl- in the case of I and OCN- and/or OCN- and Cl- in the case of 2. The structural parameters of 1 and 2 have been discussed in relation to those of previously reported M(II) complexes with the same hydrazone ligand. Density functional theory calculations have been employed to study the interaction between the Zn2+ and Cd2+ ions and ligands. High affinity of ligands towards the Zn2+ and Cd2+ ions are predicted for both complexes.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
VL  - 1162
SP  - 63
EP  - 70
DO  - 10.1016/j.molstruc.2018.02.074
ER  - 

@article{
author = "Anđelković, Katarina and Pevec, Andrej and Grubišić, Sonja and Turel, Iztok and Čobeljić, Božidar and Milenković, Milica R. and Keškić, Tanja and Radanović, Dušanka",
year = "2018",
abstract = "The mixed chloride-azide [ZnL(N-3)(1.65)Cl-0.35] (1) and chloride-isocyanate [CdL(NCO)(1.64)Cl-0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium aceto-hydrazide chloride (Girard's T reagent) (HLCl) have been prepared and characterized by X-ray crystallography. In complexes 1 and 2, Znl and Cd1 ions, respectively, are five-coordinated in a distorted square based pyramidal geometry with NNO set of donor atoms of deprotonated hydrazone ligand and two monodentate ligands N-3(-) and/or N-3(-) and Cl- in the case of I and OCN- and/or OCN- and Cl- in the case of 2. The structural parameters of 1 and 2 have been discussed in relation to those of previously reported M(II) complexes with the same hydrazone ligand. Density functional theory calculations have been employed to study the interaction between the Zn2+ and Cd2+ ions and ligands. High affinity of ligands towards the Zn2+ and Cd2+ ions are predicted for both complexes.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent",
volume = "1162",
pages = "63-70",
doi = "10.1016/j.molstruc.2018.02.074"
}

Anđelković, K., Pevec, A., Grubišić, S., Turel, I., Čobeljić, B., Milenković, M. R., Keškić, T.,& Radanović, D.. (2018). Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Journal of Molecular Structure
Elsevier., 1162, 63-70.
https://doi.org/10.1016/j.molstruc.2018.02.074

Anđelković K, Pevec A, Grubišić S, Turel I, Čobeljić B, Milenković MR, Keškić T, Radanović D. Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Journal of Molecular Structure. 2018;1162:63-70.
doi:10.1016/j.molstruc.2018.02.074 .

Anđelković, Katarina, Pevec, Andrej, Grubišić, Sonja, Turel, Iztok, Čobeljić, Božidar, Milenković, Milica R., Keškić, Tanja, Radanović, Dušanka, "Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent" in Journal of Molecular Structure, 1162 (2018):63-70,
https://doi.org/10.1016/j.molstruc.2018.02.074 . .

TY  - JOUR
AU  - Romanović, Mima
AU  - Milenković, Milica R.
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Spasojević, Vojislav
AU  - Grubišić, Sonja
AU  - Radanović, Dušanka
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2476
AB  - A tridentate NNO condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent (HLC1) in the presence of azide ions coordinates with cobalt(II) giving mononuclear azido Co(II) complex [CoHL (N-3)(3)](1) as a main product and dinuclear end-on azido bridged Co(II) complex [Co2L2(mu-(1,1)-N-3)(2)(N-3)(2)] (2) in traces. Crystal structures of both complexes were determined. Variable temperature magnetic susceptibility measurement studies of complex I showed that Co(II) cation is in the low-spin state with t(2g)(6)e(g)(1) (S = 1/2) configuration. DFT-BS calculations for complex 2 anticipated ferromagnetic type interaction between paramagnetic centers (J = 53 cm(-1)).
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
VL  - 139
SP  - 142
EP  - 147
DO  - 10.1016/j.poly.2017.10.018
ER  - 

@article{
author = "Romanović, Mima and Milenković, Milica R. and Pevec, Andrej and Turel, Iztok and Spasojević, Vojislav and Grubišić, Sonja and Radanović, Dušanka and Anđelković, Katarina and Čobeljić, Božidar",
year = "2018",
abstract = "A tridentate NNO condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent (HLC1) in the presence of azide ions coordinates with cobalt(II) giving mononuclear azido Co(II) complex [CoHL (N-3)(3)](1) as a main product and dinuclear end-on azido bridged Co(II) complex [Co2L2(mu-(1,1)-N-3)(2)(N-3)(2)] (2) in traces. Crystal structures of both complexes were determined. Variable temperature magnetic susceptibility measurement studies of complex I showed that Co(II) cation is in the low-spin state with t(2g)(6)e(g)(1) (S = 1/2) configuration. DFT-BS calculations for complex 2 anticipated ferromagnetic type interaction between paramagnetic centers (J = 53 cm(-1)).",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent",
volume = "139",
pages = "142-147",
doi = "10.1016/j.poly.2017.10.018"
}

Romanović, M., Milenković, M. R., Pevec, A., Turel, I., Spasojević, V., Grubišić, S., Radanović, D., Anđelković, K.,& Čobeljić, B.. (2018). Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 139, 142-147.
https://doi.org/10.1016/j.poly.2017.10.018

Romanović M, Milenković MR, Pevec A, Turel I, Spasojević V, Grubišić S, Radanović D, Anđelković K, Čobeljić B. Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Polyhedron. 2018;139:142-147.
doi:10.1016/j.poly.2017.10.018 .

Romanović, Mima, Milenković, Milica R., Pevec, Andrej, Turel, Iztok, Spasojević, Vojislav, Grubišić, Sonja, Radanović, Dušanka, Anđelković, Katarina, Čobeljić, Božidar, "Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent" in Polyhedron, 139 (2018):142-147,
https://doi.org/10.1016/j.poly.2017.10.018 . .

TY  - JOUR
AU  - Romanović, Mima
AU  - Milenković, Milica R.
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Spasojević, Vojislav
AU  - Grubišić, Sonja
AU  - Radanović, Dušanka
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2476
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3006
AB  - A tridentate NNO condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent (HLC1) in the presence of azide ions coordinates with cobalt(II) giving mononuclear azido Co(II) complex [CoHL (N-3)(3)](1) as a main product and dinuclear end-on azido bridged Co(II) complex [Co2L2(mu-(1,1)-N-3)(2)(N-3)(2)] (2) in traces. Crystal structures of both complexes were determined. Variable temperature magnetic susceptibility measurement studies of complex I showed that Co(II) cation is in the low-spin state with t(2g)(6)e(g)(1) (S = 1/2) configuration. DFT-BS calculations for complex 2 anticipated ferromagnetic type interaction between paramagnetic centers (J = 53 cm(-1)).
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
VL  - 139
SP  - 142
EP  - 147
DO  - 10.1016/j.poly.2017.10.018
ER  - 

@article{
author = "Romanović, Mima and Milenković, Milica R. and Pevec, Andrej and Turel, Iztok and Spasojević, Vojislav and Grubišić, Sonja and Radanović, Dušanka and Anđelković, Katarina and Čobeljić, Božidar",
year = "2018",
abstract = "A tridentate NNO condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent (HLC1) in the presence of azide ions coordinates with cobalt(II) giving mononuclear azido Co(II) complex [CoHL (N-3)(3)](1) as a main product and dinuclear end-on azido bridged Co(II) complex [Co2L2(mu-(1,1)-N-3)(2)(N-3)(2)] (2) in traces. Crystal structures of both complexes were determined. Variable temperature magnetic susceptibility measurement studies of complex I showed that Co(II) cation is in the low-spin state with t(2g)(6)e(g)(1) (S = 1/2) configuration. DFT-BS calculations for complex 2 anticipated ferromagnetic type interaction between paramagnetic centers (J = 53 cm(-1)).",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent",
volume = "139",
pages = "142-147",
doi = "10.1016/j.poly.2017.10.018"
}

Romanović, M., Milenković, M. R., Pevec, A., Turel, I., Spasojević, V., Grubišić, S., Radanović, D., Anđelković, K.,& Čobeljić, B.. (2018). Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 139, 142-147.
https://doi.org/10.1016/j.poly.2017.10.018

Romanović M, Milenković MR, Pevec A, Turel I, Spasojević V, Grubišić S, Radanović D, Anđelković K, Čobeljić B. Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Polyhedron. 2018;139:142-147.
doi:10.1016/j.poly.2017.10.018 .

Romanović, Mima, Milenković, Milica R., Pevec, Andrej, Turel, Iztok, Spasojević, Vojislav, Grubišić, Sonja, Radanović, Dušanka, Anđelković, Katarina, Čobeljić, Božidar, "Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent" in Polyhedron, 139 (2018):142-147,
https://doi.org/10.1016/j.poly.2017.10.018 . .

TY  - JOUR
AU  - Anđelković, Katarina
AU  - Pevec, Andrej
AU  - Grubišić, Sonja
AU  - Turel, Iztok
AU  - Čobeljić, Božidar
AU  - Milenković, Milica R.
AU  - Keškić, Tanja
AU  - Radanović, Dušanka
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3010
AB  - The mixed chloride-azide [ZnL(N-3)(1.65)Cl-0.35] (1) and chloride-isocyanate [CdL(NCO)(1.64)Cl-0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium aceto-hydrazide chloride (Girard's T reagent) (HLCl) have been prepared and characterized by X-ray crystallography. In complexes 1 and 2, Znl and Cd1 ions, respectively, are five-coordinated in a distorted square based pyramidal geometry with NNO set of donor atoms of deprotonated hydrazone ligand and two monodentate ligands N-3(-) and/or N-3(-) and Cl- in the case of I and OCN- and/or OCN- and Cl- in the case of 2. The structural parameters of 1 and 2 have been discussed in relation to those of previously reported M(II) complexes with the same hydrazone ligand. Density functional theory calculations have been employed to study the interaction between the Zn2+ and Cd2+ ions and ligands. High affinity of ligands towards the Zn2+ and Cd2+ ions are predicted for both complexes.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
VL  - 1162
SP  - 63
EP  - 70
DO  - 10.1016/j.molstruc.2018.02.074
ER  - 

@article{
author = "Anđelković, Katarina and Pevec, Andrej and Grubišić, Sonja and Turel, Iztok and Čobeljić, Božidar and Milenković, Milica R. and Keškić, Tanja and Radanović, Dušanka",
year = "2018",
abstract = "The mixed chloride-azide [ZnL(N-3)(1.65)Cl-0.35] (1) and chloride-isocyanate [CdL(NCO)(1.64)Cl-0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium aceto-hydrazide chloride (Girard's T reagent) (HLCl) have been prepared and characterized by X-ray crystallography. In complexes 1 and 2, Znl and Cd1 ions, respectively, are five-coordinated in a distorted square based pyramidal geometry with NNO set of donor atoms of deprotonated hydrazone ligand and two monodentate ligands N-3(-) and/or N-3(-) and Cl- in the case of I and OCN- and/or OCN- and Cl- in the case of 2. The structural parameters of 1 and 2 have been discussed in relation to those of previously reported M(II) complexes with the same hydrazone ligand. Density functional theory calculations have been employed to study the interaction between the Zn2+ and Cd2+ ions and ligands. High affinity of ligands towards the Zn2+ and Cd2+ ions are predicted for both complexes.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent",
volume = "1162",
pages = "63-70",
doi = "10.1016/j.molstruc.2018.02.074"
}

Anđelković, K., Pevec, A., Grubišić, S., Turel, I., Čobeljić, B., Milenković, M. R., Keškić, T.,& Radanović, D.. (2018). Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Journal of Molecular Structure
Elsevier., 1162, 63-70.
https://doi.org/10.1016/j.molstruc.2018.02.074

Anđelković K, Pevec A, Grubišić S, Turel I, Čobeljić B, Milenković MR, Keškić T, Radanović D. Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Journal of Molecular Structure. 2018;1162:63-70.
doi:10.1016/j.molstruc.2018.02.074 .

Anđelković, Katarina, Pevec, Andrej, Grubišić, Sonja, Turel, Iztok, Čobeljić, Božidar, Milenković, Milica R., Keškić, Tanja, Radanović, Dušanka, "Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent" in Journal of Molecular Structure, 1162 (2018):63-70,
https://doi.org/10.1016/j.molstruc.2018.02.074 . .

TY  - JOUR
AU  - Elshaflu, Hana
AU  - Todorović, Tamara
AU  - Nikolić, Milan
AU  - Lolić, Aleksandar
AU  - Višnjevac, Aleksandar
AU  - Hagenow, Stefanie
AU  - Padrón, José M.
AU  - Garcia-Sosa, Alfonso T.
AU  - Đorđević, Ivana
AU  - Grubišić, Sonja
AU  - Stark, Holger
AU  - Filipovic, Nenad R.
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2443
AB  - The novel approach in the treatment of complex multifactorial diseases, such as neurodegenerative disorders and cancer, requires a development of efficient multi-targeting oriented drugs. Since oxidative stress significantly contributes to the pathogenesis of cancer and neurodegenerative disorders, potential drug candidates should possess good antioxidant properties Due to promising biological activities shown for structurally related (1,3-thiazol-2-yl)hydrazones, a focused library of 12 structurally related benzylidene-based (1,3-selenazol-2-yl)hydrazones was designed as potential multi-targeting compounds. Monoamine oxidases (MAO) A/B inhibition properties of this class of compounds have been investigated. Surprisingly, the p-nitrophenyl-substituted (1,3-selenazol-2-yl)hydrazone 4 showed MAO B inhibition in a nanomolar concentration range (IC50 = 73 nM). Excellent antioxidant properties were confirmed in a number of different in vitro assays. Antiproliferative activity screening on a panel of six human solid tumor cell lines showed that potencies of some of the investigated compounds was comparable or even better than that of the positive control 5-fluorouracil. In-silico calculations of ADME properties pointed to promising good pharmacokinetic profiles of investigated compounds. Docking studies suggest that some compounds, compared to positive controls, have the ability to strongly interact with targets relevant to cancer such as 5'-nucleotidase, and to neurodegenerative diseases such as the small conductance calcium-activated potassium channel protein 1, in addition to confirmation of inhibitory binding at MAO B.
PB  - Frontiers Media Sa, Lausanne
T2  - Frontiers in Chemistry
T1  - Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies
VL  - 6
DO  - 10.3389/fchem.2018.00247
ER  - 

@article{
author = "Elshaflu, Hana and Todorović, Tamara and Nikolić, Milan and Lolić, Aleksandar and Višnjevac, Aleksandar and Hagenow, Stefanie and Padrón, José M. and Garcia-Sosa, Alfonso T. and Đorđević, Ivana and Grubišić, Sonja and Stark, Holger and Filipovic, Nenad R.",
year = "2018",
abstract = "The novel approach in the treatment of complex multifactorial diseases, such as neurodegenerative disorders and cancer, requires a development of efficient multi-targeting oriented drugs. Since oxidative stress significantly contributes to the pathogenesis of cancer and neurodegenerative disorders, potential drug candidates should possess good antioxidant properties Due to promising biological activities shown for structurally related (1,3-thiazol-2-yl)hydrazones, a focused library of 12 structurally related benzylidene-based (1,3-selenazol-2-yl)hydrazones was designed as potential multi-targeting compounds. Monoamine oxidases (MAO) A/B inhibition properties of this class of compounds have been investigated. Surprisingly, the p-nitrophenyl-substituted (1,3-selenazol-2-yl)hydrazone 4 showed MAO B inhibition in a nanomolar concentration range (IC50 = 73 nM). Excellent antioxidant properties were confirmed in a number of different in vitro assays. Antiproliferative activity screening on a panel of six human solid tumor cell lines showed that potencies of some of the investigated compounds was comparable or even better than that of the positive control 5-fluorouracil. In-silico calculations of ADME properties pointed to promising good pharmacokinetic profiles of investigated compounds. Docking studies suggest that some compounds, compared to positive controls, have the ability to strongly interact with targets relevant to cancer such as 5'-nucleotidase, and to neurodegenerative diseases such as the small conductance calcium-activated potassium channel protein 1, in addition to confirmation of inhibitory binding at MAO B.",
publisher = "Frontiers Media Sa, Lausanne",
journal = "Frontiers in Chemistry",
title = "Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies",
volume = "6",
doi = "10.3389/fchem.2018.00247"
}

Elshaflu, H., Todorović, T., Nikolić, M., Lolić, A., Višnjevac, A., Hagenow, S., Padrón, J. M., Garcia-Sosa, A. T., Đorđević, I., Grubišić, S., Stark, H.,& Filipovic, N. R.. (2018). Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies. in Frontiers in Chemistry
Frontiers Media Sa, Lausanne., 6.
https://doi.org/10.3389/fchem.2018.00247

Elshaflu H, Todorović T, Nikolić M, Lolić A, Višnjevac A, Hagenow S, Padrón JM, Garcia-Sosa AT, Đorđević I, Grubišić S, Stark H, Filipovic NR. Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies. in Frontiers in Chemistry. 2018;6.
doi:10.3389/fchem.2018.00247 .

Elshaflu, Hana, Todorović, Tamara, Nikolić, Milan, Lolić, Aleksandar, Višnjevac, Aleksandar, Hagenow, Stefanie, Padrón, José M., Garcia-Sosa, Alfonso T., Đorđević, Ivana, Grubišić, Sonja, Stark, Holger, Filipovic, Nenad R., "Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies" in Frontiers in Chemistry, 6 (2018),
https://doi.org/10.3389/fchem.2018.00247 . .

TY  - JOUR
AU  - Senćanski, Milan
AU  - Đorđević, Ivana
AU  - Grubišić, Sonja
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2265
AB  - Selenium has been increasingly recognized as an important element in biological systems, which participates in numerous biochemical processes in organisms, notably in enzyme reactions. Selenium can substitute sulfur of cysteine and methionine to form their selenium analogues, selenocysteine (Sec) and selenomethionine (SeM). The nature of amino acid pockets in proteins is dependent on their composition and thus different non-covalent forces determine the interactions between selenium of Sec or SeM and other functional groups, resulting in specific biophysical behavior. The discrimination of selenium toward sulfur has been reported. In order to elucidate the difference between the nature of S-pi and Se-pi interactions, we performed extensive DFT calculations of dispersive and electrostatic contributions of Se-pi interactions in substituted benzenes/hydrogen selenide (H2Se) complexes. The results are compared with our earlier reported S-pi calculations, as well as with available experimental data. Our results show a larger contribution of dispersive interactions in Se-pi systems than in S-pi ones, which mainly originate from the attraction between Se and substituent groups. We found that selenium exhibits a strong interaction with aromatic systems and may thus play a significant role in stabilizing protein folds and protein-inhibitor complexes. Our findings can also provide molecular insights for understanding enzymatic specificity discrimination between single selenium versus a sulfur atom, notwithstanding their very similar chemical properties.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT
VL  - 23
IS  - 5
DO  - 10.1007/s00894-017-3330-z
ER  - 

@article{
author = "Senćanski, Milan and Đorđević, Ivana and Grubišić, Sonja",
year = "2017",
abstract = "Selenium has been increasingly recognized as an important element in biological systems, which participates in numerous biochemical processes in organisms, notably in enzyme reactions. Selenium can substitute sulfur of cysteine and methionine to form their selenium analogues, selenocysteine (Sec) and selenomethionine (SeM). The nature of amino acid pockets in proteins is dependent on their composition and thus different non-covalent forces determine the interactions between selenium of Sec or SeM and other functional groups, resulting in specific biophysical behavior. The discrimination of selenium toward sulfur has been reported. In order to elucidate the difference between the nature of S-pi and Se-pi interactions, we performed extensive DFT calculations of dispersive and electrostatic contributions of Se-pi interactions in substituted benzenes/hydrogen selenide (H2Se) complexes. The results are compared with our earlier reported S-pi calculations, as well as with available experimental data. Our results show a larger contribution of dispersive interactions in Se-pi systems than in S-pi ones, which mainly originate from the attraction between Se and substituent groups. We found that selenium exhibits a strong interaction with aromatic systems and may thus play a significant role in stabilizing protein folds and protein-inhibitor complexes. Our findings can also provide molecular insights for understanding enzymatic specificity discrimination between single selenium versus a sulfur atom, notwithstanding their very similar chemical properties.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT",
volume = "23",
number = "5",
doi = "10.1007/s00894-017-3330-z"
}

Senćanski, M., Đorđević, I.,& Grubišić, S.. (2017). Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT. in Journal of Molecular Modeling
Springer, New York., 23(5).
https://doi.org/10.1007/s00894-017-3330-z

Senćanski M, Đorđević I, Grubišić S. Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT. in Journal of Molecular Modeling. 2017;23(5).
doi:10.1007/s00894-017-3330-z .

Senćanski, Milan, Đorđević, Ivana, Grubišić, Sonja, "Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT" in Journal of Molecular Modeling, 23, no. 5 (2017),
https://doi.org/10.1007/s00894-017-3330-z . .

TY  - JOUR
AU  - Romanović, Mima
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Grubišić, Sonja
AU  - Radanović, Dušanka
AU  - Anđelković, Katarina
AU  - Milenković, Marina
AU  - Milenković, Milica R.
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2109
AB  - The chloro (1) and isocyanato (2) Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium acetohydrazide chloride (Girard's T reagent) (HLCl) have been synthesized and characterized by elemental analysis, IR, and NMR spectroscopy. The crystal structure of chloro Cd(II) complex (1) was determined. In 1 and 2, coordination surrounding of Cd(II) consists of deprotonated hydrazone ligand coordinated through NNO-donor atoms and two monodentates at the rest of the coordination places. Quantum chemical calculations of the molecular structures and the relative stabilities of linkage isomers of the Cd(II) complex showed that the isomer with N-Cd-N coordination of OCN- is the most stable. The investigated Cd(II) complexes showed lower activity than standard antimicrobial drugs. [GRAPHICS] .
PB  - Taylor & Francis Ltd, Abingdon
T2  - Journal of Coordination Chemistry
T1  - Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
VL  - 70
IS  - 21
SP  - 3702
EP  - 3714
DO  - 10.1080/00958972.2017.1405262
ER  - 

@article{
author = "Romanović, Mima and Čobeljić, Božidar and Pevec, Andrej and Turel, Iztok and Grubišić, Sonja and Radanović, Dušanka and Anđelković, Katarina and Milenković, Marina and Milenković, Milica R.",
year = "2017",
abstract = "The chloro (1) and isocyanato (2) Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium acetohydrazide chloride (Girard's T reagent) (HLCl) have been synthesized and characterized by elemental analysis, IR, and NMR spectroscopy. The crystal structure of chloro Cd(II) complex (1) was determined. In 1 and 2, coordination surrounding of Cd(II) consists of deprotonated hydrazone ligand coordinated through NNO-donor atoms and two monodentates at the rest of the coordination places. Quantum chemical calculations of the molecular structures and the relative stabilities of linkage isomers of the Cd(II) complex showed that the isomer with N-Cd-N coordination of OCN- is the most stable. The investigated Cd(II) complexes showed lower activity than standard antimicrobial drugs. [GRAPHICS] .",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Journal of Coordination Chemistry",
title = "Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent",
volume = "70",
number = "21",
pages = "3702-3714",
doi = "10.1080/00958972.2017.1405262"
}

Romanović, M., Čobeljić, B., Pevec, A., Turel, I., Grubišić, S., Radanović, D., Anđelković, K., Milenković, M.,& Milenković, M. R.. (2017). Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Journal of Coordination Chemistry
Taylor & Francis Ltd, Abingdon., 70(21), 3702-3714.
https://doi.org/10.1080/00958972.2017.1405262

Romanović M, Čobeljić B, Pevec A, Turel I, Grubišić S, Radanović D, Anđelković K, Milenković M, Milenković MR. Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Journal of Coordination Chemistry. 2017;70(21):3702-3714.
doi:10.1080/00958972.2017.1405262 .

Romanović, Mima, Čobeljić, Božidar, Pevec, Andrej, Turel, Iztok, Grubišić, Sonja, Radanović, Dušanka, Anđelković, Katarina, Milenković, Marina, Milenković, Milica R., "Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent" in Journal of Coordination Chemistry, 70, no. 21 (2017):3702-3714,
https://doi.org/10.1080/00958972.2017.1405262 . .

TY  - JOUR
AU  - Romanović, Mima
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Grubišić, Sonja
AU  - Radanović, Dušanka
AU  - Anđelković, Katarina
AU  - Milenković, Marina
AU  - Milenković, Milica R.
PY  - 2017
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3000
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3122
AB  - The chloro (1) and isocyanato (2) Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium acetohydrazide chloride (Girard's T reagent) (HLCl) have been synthesized and characterized by elemental analysis, IR, and NMR spectroscopy. The crystal structure of chloro Cd(II) complex (1) was determined. In 1 and 2, coordination surrounding of Cd(II) consists of deprotonated hydrazone ligand coordinated through NNO-donor atoms and two monodentates at the rest of the coordination places. Quantum chemical calculations of the molecular structures and the relative stabilities of linkage isomers of the Cd(II) complex showed that the isomer with N-Cd-N coordination of OCN- is the most stable. The investigated Cd(II) complexes showed lower activity than standard antimicrobial drugs. [GRAPHICS] .
PB  - Taylor & Francis Ltd, Abingdon
T2  - Journal of Coordination Chemistry
T1  - Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
VL  - 70
IS  - 21
SP  - 3702
EP  - 3714
DO  - 10.1080/00958972.2017.1405262
ER  - 

@article{
author = "Romanović, Mima and Čobeljić, Božidar and Pevec, Andrej and Turel, Iztok and Grubišić, Sonja and Radanović, Dušanka and Anđelković, Katarina and Milenković, Marina and Milenković, Milica R.",
year = "2017",
abstract = "The chloro (1) and isocyanato (2) Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium acetohydrazide chloride (Girard's T reagent) (HLCl) have been synthesized and characterized by elemental analysis, IR, and NMR spectroscopy. The crystal structure of chloro Cd(II) complex (1) was determined. In 1 and 2, coordination surrounding of Cd(II) consists of deprotonated hydrazone ligand coordinated through NNO-donor atoms and two monodentates at the rest of the coordination places. Quantum chemical calculations of the molecular structures and the relative stabilities of linkage isomers of the Cd(II) complex showed that the isomer with N-Cd-N coordination of OCN- is the most stable. The investigated Cd(II) complexes showed lower activity than standard antimicrobial drugs. [GRAPHICS] .",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Journal of Coordination Chemistry",
title = "Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent",
volume = "70",
number = "21",
pages = "3702-3714",
doi = "10.1080/00958972.2017.1405262"
}

Romanović, M., Čobeljić, B., Pevec, A., Turel, I., Grubišić, S., Radanović, D., Anđelković, K., Milenković, M.,& Milenković, M. R.. (2017). Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Journal of Coordination Chemistry
Taylor & Francis Ltd, Abingdon., 70(21), 3702-3714.
https://doi.org/10.1080/00958972.2017.1405262

Romanović M, Čobeljić B, Pevec A, Turel I, Grubišić S, Radanović D, Anđelković K, Milenković M, Milenković MR. Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent. in Journal of Coordination Chemistry. 2017;70(21):3702-3714.
doi:10.1080/00958972.2017.1405262 .

Romanović, Mima, Čobeljić, Božidar, Pevec, Andrej, Turel, Iztok, Grubišić, Sonja, Radanović, Dušanka, Anđelković, Katarina, Milenković, Marina, Milenković, Milica R., "Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent" in Journal of Coordination Chemistry, 70, no. 21 (2017):3702-3714,
https://doi.org/10.1080/00958972.2017.1405262 . .

TY  - JOUR
AU  - Đorđević, Ivana
AU  - Vukasinovic, Jelena
AU  - Todorović, Tamara
AU  - Filipovic, Nenad R.
AU  - Rodić, Marko V.
AU  - Lolić, Aleksandar
AU  - Portalone, Gustavo
AU  - Zlatović, Mario
AU  - Grubišić, Sonja
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2166
AB  - Cobalt(III) complexes derived from thio-and selenosemicarbazone ligands have been studied to elucidate the nature and consequences of S to Se substitution on their possible biological activity. Solid state structures of cobalt(III) complexes with bis-tridentate coordinated 2-quinolinecarboxaldehyde thio-and selenosemicarbazone were determined by single crystal X-ray diffraction analysis. The complexes were also characterized by spectroscopic methods and cyclic voltammetry. Electronic properties of the complexes were studied using DFT and TD-DFT methods. Finally, evident in vitro antioxidant activity of the complexes was demonstrated.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study
VL  - 82
IS  - 7-8
SP  - 825
EP  - 839
DO  - 10.2298/JSC170412062D
ER  - 

@article{
author = "Đorđević, Ivana and Vukasinovic, Jelena and Todorović, Tamara and Filipovic, Nenad R. and Rodić, Marko V. and Lolić, Aleksandar and Portalone, Gustavo and Zlatović, Mario and Grubišić, Sonja",
year = "2017",
abstract = "Cobalt(III) complexes derived from thio-and selenosemicarbazone ligands have been studied to elucidate the nature and consequences of S to Se substitution on their possible biological activity. Solid state structures of cobalt(III) complexes with bis-tridentate coordinated 2-quinolinecarboxaldehyde thio-and selenosemicarbazone were determined by single crystal X-ray diffraction analysis. The complexes were also characterized by spectroscopic methods and cyclic voltammetry. Electronic properties of the complexes were studied using DFT and TD-DFT methods. Finally, evident in vitro antioxidant activity of the complexes was demonstrated.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study",
volume = "82",
number = "7-8",
pages = "825-839",
doi = "10.2298/JSC170412062D"
}

Đorđević, I., Vukasinovic, J., Todorović, T., Filipovic, N. R., Rodić, M. V., Lolić, A., Portalone, G., Zlatović, M.,& Grubišić, S.. (2017). Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 82(7-8), 825-839.
https://doi.org/10.2298/JSC170412062D

Đorđević I, Vukasinovic J, Todorović T, Filipovic NR, Rodić MV, Lolić A, Portalone G, Zlatović M, Grubišić S. Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study. in Journal of the Serbian Chemical Society. 2017;82(7-8):825-839.
doi:10.2298/JSC170412062D .

Đorđević, Ivana, Vukasinovic, Jelena, Todorović, Tamara, Filipovic, Nenad R., Rodić, Marko V., Lolić, Aleksandar, Portalone, Gustavo, Zlatović, Mario, Grubišić, Sonja, "Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study" in Journal of the Serbian Chemical Society, 82, no. 7-8 (2017):825-839,
https://doi.org/10.2298/JSC170412062D . .

TY  - JOUR
AU  - Filipovic, Nenad R.
AU  - Elshaflu, Hana
AU  - Grubišić, Sonja
AU  - Jovanović, Ljiljana S.
AU  - Rodić, Marko V.
AU  - Novaković, Irena
AU  - Malešević, Aleksandar S.
AU  - Đorđević, Ivana
AU  - Li, Haidong
AU  - Šojić, Nešo
AU  - Marinković, Aleksandar D.
AU  - Todorović, Tamara
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2188
AB  - The first Co(III) complexes with (1,3-selenazol-2-yl)hydrazones as an unexplored class of ligands were prepared and characterized by NMR spectroscopy and X-ray diffraction analysis. The novel ligands act as NNN tridentate chelators forming octahedral Co(III) complexes. The impact of structural changes on ligands' periphery as well as that of isosteric replacement of sulphur with selenium on the electrochemical and electronic absorption features of complexes are explored. To support the experimental data, density functional theory (DFT) calculations were also conducted. Theoretical NMR chemical shifts, the relative energies and natural bond orbital (NBO) analysis are calculated within the DFT approach, while the singlet excited state energies and HOMO-LUMO energy gap were calculated with time-dependent density functional theory (TD-DFT). The electrophilic f(-) and nucleophilic f(+) Fukui functions are well adapted to find the electrophile and nucleophile centres in the molecules. Both (1,3-selenazol-2-yl)- and (1,3-thiazol-2-yl) hydrazone Co(III) complexes showed potent antimicrobial and antioxidant activity. A significant difference among them was a smaller cytotoxicity of selenium compounds.
PB  - Royal Soc Chemistry, Cambridge
T2  - Dalton Transactions
T1  - Co(III) complexes of (1,3-selenazol-2-yl)hydrazones and their sulphur analogues
VL  - 46
IS  - 9
SP  - 2910
EP  - 2924
DO  - 10.1039/c6dt04785h
ER  - 

@article{
author = "Filipovic, Nenad R. and Elshaflu, Hana and Grubišić, Sonja and Jovanović, Ljiljana S. and Rodić, Marko V. and Novaković, Irena and Malešević, Aleksandar S. and Đorđević, Ivana and Li, Haidong and Šojić, Nešo and Marinković, Aleksandar D. and Todorović, Tamara",
year = "2017",
abstract = "The first Co(III) complexes with (1,3-selenazol-2-yl)hydrazones as an unexplored class of ligands were prepared and characterized by NMR spectroscopy and X-ray diffraction analysis. The novel ligands act as NNN tridentate chelators forming octahedral Co(III) complexes. The impact of structural changes on ligands' periphery as well as that of isosteric replacement of sulphur with selenium on the electrochemical and electronic absorption features of complexes are explored. To support the experimental data, density functional theory (DFT) calculations were also conducted. Theoretical NMR chemical shifts, the relative energies and natural bond orbital (NBO) analysis are calculated within the DFT approach, while the singlet excited state energies and HOMO-LUMO energy gap were calculated with time-dependent density functional theory (TD-DFT). The electrophilic f(-) and nucleophilic f(+) Fukui functions are well adapted to find the electrophile and nucleophile centres in the molecules. Both (1,3-selenazol-2-yl)- and (1,3-thiazol-2-yl) hydrazone Co(III) complexes showed potent antimicrobial and antioxidant activity. A significant difference among them was a smaller cytotoxicity of selenium compounds.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Dalton Transactions",
title = "Co(III) complexes of (1,3-selenazol-2-yl)hydrazones and their sulphur analogues",
volume = "46",
number = "9",
pages = "2910-2924",
doi = "10.1039/c6dt04785h"
}

Filipovic, N. R., Elshaflu, H., Grubišić, S., Jovanović, L. S., Rodić, M. V., Novaković, I., Malešević, A. S., Đorđević, I., Li, H., Šojić, N., Marinković, A. D.,& Todorović, T.. (2017). Co(III) complexes of (1,3-selenazol-2-yl)hydrazones and their sulphur analogues. in Dalton Transactions
Royal Soc Chemistry, Cambridge., 46(9), 2910-2924.
https://doi.org/10.1039/c6dt04785h

Filipovic NR, Elshaflu H, Grubišić S, Jovanović LS, Rodić MV, Novaković I, Malešević AS, Đorđević I, Li H, Šojić N, Marinković AD, Todorović T. Co(III) complexes of (1,3-selenazol-2-yl)hydrazones and their sulphur analogues. in Dalton Transactions. 2017;46(9):2910-2924.
doi:10.1039/c6dt04785h .

Filipovic, Nenad R., Elshaflu, Hana, Grubišić, Sonja, Jovanović, Ljiljana S., Rodić, Marko V., Novaković, Irena, Malešević, Aleksandar S., Đorđević, Ivana, Li, Haidong, Šojić, Nešo, Marinković, Aleksandar D., Todorović, Tamara, "Co(III) complexes of (1,3-selenazol-2-yl)hydrazones and their sulphur analogues" in Dalton Transactions, 46, no. 9 (2017):2910-2924,
https://doi.org/10.1039/c6dt04785h . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Chandramouli, Balasubramanian
AU  - Barone, Vincenzo
AU  - Brancato, Giuseppe
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1843
AB  - Non-coded alpha-amino acids, originally exploited by nature, have been successfully reproduced by recent synthetic strategies to confer special structural and functional properties to small peptides. The most known and well-studied atypical residue is alpha-aminoisobutyric acid (Aib), which is contained in a fairly large number of peptides with known antibiotic effects. Here, we report on a molecular dynamics (MD) study of a series of homooligopeptides based on alpha-aminoisobutyric acid (Aib) with increasing length (Ac-(Aib)(n)-NMe, n = 5, 6, 7 and 10) and at various temperatures, employing a recent extension of the AMBER force field tailored for the Aib residue. Solvent effects have been analyzed by comparative MD simulations of a heptapeptide in water and dimethylsulfoxide at different temperatures. Our results show that the preference for the 3(10)- and/or alpha-helix structures, which typically characterize Aib based peptides, is finely tuned by several factors including the chain length, temperature and solvent nature. While the transitions between intra-molecular i -> i + 3 and i -> i + 4 hydrogen bonds characterizing 3(10) and alpha-helices, respectively, are rather fast in small peptides (in the picosecond timescale), our analysis shows that the above physical and chemical factors modulate the relative equilibrium populations of the two helical structures. The obtained results nicely agree with available experimental data and support the use of the new force field for modeling Aib containing peptides.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Chain length, temperature and solvent effects on the structural properties of alpha-aminoisobutyric acid homooligopeptides
VL  - 18
IS  - 30
SP  - 20389
EP  - 20398
DO  - 10.1039/c6cp01120a
ER  - 

@article{
author = "Grubišić, Sonja and Chandramouli, Balasubramanian and Barone, Vincenzo and Brancato, Giuseppe",
year = "2016",
abstract = "Non-coded alpha-amino acids, originally exploited by nature, have been successfully reproduced by recent synthetic strategies to confer special structural and functional properties to small peptides. The most known and well-studied atypical residue is alpha-aminoisobutyric acid (Aib), which is contained in a fairly large number of peptides with known antibiotic effects. Here, we report on a molecular dynamics (MD) study of a series of homooligopeptides based on alpha-aminoisobutyric acid (Aib) with increasing length (Ac-(Aib)(n)-NMe, n = 5, 6, 7 and 10) and at various temperatures, employing a recent extension of the AMBER force field tailored for the Aib residue. Solvent effects have been analyzed by comparative MD simulations of a heptapeptide in water and dimethylsulfoxide at different temperatures. Our results show that the preference for the 3(10)- and/or alpha-helix structures, which typically characterize Aib based peptides, is finely tuned by several factors including the chain length, temperature and solvent nature. While the transitions between intra-molecular i -> i + 3 and i -> i + 4 hydrogen bonds characterizing 3(10) and alpha-helices, respectively, are rather fast in small peptides (in the picosecond timescale), our analysis shows that the above physical and chemical factors modulate the relative equilibrium populations of the two helical structures. The obtained results nicely agree with available experimental data and support the use of the new force field for modeling Aib containing peptides.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Chain length, temperature and solvent effects on the structural properties of alpha-aminoisobutyric acid homooligopeptides",
volume = "18",
number = "30",
pages = "20389-20398",
doi = "10.1039/c6cp01120a"
}

Grubišić, S., Chandramouli, B., Barone, V.,& Brancato, G.. (2016). Chain length, temperature and solvent effects on the structural properties of alpha-aminoisobutyric acid homooligopeptides. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(30), 20389-20398.
https://doi.org/10.1039/c6cp01120a

Grubišić S, Chandramouli B, Barone V, Brancato G. Chain length, temperature and solvent effects on the structural properties of alpha-aminoisobutyric acid homooligopeptides. in Physical Chemistry Chemical Physics. 2016;18(30):20389-20398.
doi:10.1039/c6cp01120a .

Grubišić, Sonja, Chandramouli, Balasubramanian, Barone, Vincenzo, Brancato, Giuseppe, "Chain length, temperature and solvent effects on the structural properties of alpha-aminoisobutyric acid homooligopeptides" in Physical Chemistry Chemical Physics, 18, no. 30 (2016):20389-20398,
https://doi.org/10.1039/c6cp01120a . .

TY  - JOUR
AU  - Todorović, Tamara
AU  - Grubišić, Sonja
AU  - Pregelj, Matej
AU  - Jagodic, Marko
AU  - Misirlic-Dencic, Sonja
AU  - Dulovic, Marija
AU  - Markovic, Ivanka
AU  - Klisurić, Olivera
AU  - Malešević, Aleksandar S.
AU  - Mitić, Dragana
AU  - Anđelković, Katarina
AU  - Filipovic, Nenad
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1705
AB  - Copper(II) complexes with the condensation derivative of methyl hydrazinoacetate and 2-acetylpyridine were synthesized. The X-ray crystal structures for both complexes revealed that they are polymerized isomers. A common feature of both complexes is the bidentate coordination of the ligand by one hydrazone and one pyridine nitrogen atom. In the monomeric complex, the copper(II) center is tetracoordinate, whereas dimerization through chlorido bridges results in a pentacoordinate arrangement about the metal ions in the dimer. The electronic and magnetic properties of both complexes are discussed on the basis of their X-ray structures, electron paramagnetic resonance (EPR) spectroscopy studies, and superconducting quantum interference device (SQUID) magnetization measurements combined with DFT calculations. Magnetostructural comparisons with structurally similar copper(II) complexes are also provided, and a possible correlation has been established. The antitumor activities of the Cu-II complexes were investigated against six different cancer cell lines, and the results suggest that the antiglioma action of the dimeric species is based on oxidative-stress-mediated phosphatidylserine externalization and caspase activation, which indicate apoptosis.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - European Journal of Inorganic Chemistry
T1  - Structural, Magnetic, DFT, and Biological Studies of Mononuclear and Dinuclear Cu-II Complexes with Bidentate N-Heteroaromatic Schiff Base Ligands
IS  - 23
SP  - 3921
EP  - 3931
DO  - 10.1002/ejic.201500349
ER  - 

@article{
author = "Todorović, Tamara and Grubišić, Sonja and Pregelj, Matej and Jagodic, Marko and Misirlic-Dencic, Sonja and Dulovic, Marija and Markovic, Ivanka and Klisurić, Olivera and Malešević, Aleksandar S. and Mitić, Dragana and Anđelković, Katarina and Filipovic, Nenad",
year = "2015",
abstract = "Copper(II) complexes with the condensation derivative of methyl hydrazinoacetate and 2-acetylpyridine were synthesized. The X-ray crystal structures for both complexes revealed that they are polymerized isomers. A common feature of both complexes is the bidentate coordination of the ligand by one hydrazone and one pyridine nitrogen atom. In the monomeric complex, the copper(II) center is tetracoordinate, whereas dimerization through chlorido bridges results in a pentacoordinate arrangement about the metal ions in the dimer. The electronic and magnetic properties of both complexes are discussed on the basis of their X-ray structures, electron paramagnetic resonance (EPR) spectroscopy studies, and superconducting quantum interference device (SQUID) magnetization measurements combined with DFT calculations. Magnetostructural comparisons with structurally similar copper(II) complexes are also provided, and a possible correlation has been established. The antitumor activities of the Cu-II complexes were investigated against six different cancer cell lines, and the results suggest that the antiglioma action of the dimeric species is based on oxidative-stress-mediated phosphatidylserine externalization and caspase activation, which indicate apoptosis.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "European Journal of Inorganic Chemistry",
title = "Structural, Magnetic, DFT, and Biological Studies of Mononuclear and Dinuclear Cu-II Complexes with Bidentate N-Heteroaromatic Schiff Base Ligands",
number = "23",
pages = "3921-3931",
doi = "10.1002/ejic.201500349"
}

Todorović, T., Grubišić, S., Pregelj, M., Jagodic, M., Misirlic-Dencic, S., Dulovic, M., Markovic, I., Klisurić, O., Malešević, A. S., Mitić, D., Anđelković, K.,& Filipovic, N.. (2015). Structural, Magnetic, DFT, and Biological Studies of Mononuclear and Dinuclear Cu-II Complexes with Bidentate N-Heteroaromatic Schiff Base Ligands. in European Journal of Inorganic Chemistry
Wiley-V C H Verlag Gmbh, Weinheim.(23), 3921-3931.
https://doi.org/10.1002/ejic.201500349

Todorović T, Grubišić S, Pregelj M, Jagodic M, Misirlic-Dencic S, Dulovic M, Markovic I, Klisurić O, Malešević AS, Mitić D, Anđelković K, Filipovic N. Structural, Magnetic, DFT, and Biological Studies of Mononuclear and Dinuclear Cu-II Complexes with Bidentate N-Heteroaromatic Schiff Base Ligands. in European Journal of Inorganic Chemistry. 2015;(23):3921-3931.
doi:10.1002/ejic.201500349 .

Todorović, Tamara, Grubišić, Sonja, Pregelj, Matej, Jagodic, Marko, Misirlic-Dencic, Sonja, Dulovic, Marija, Markovic, Ivanka, Klisurić, Olivera, Malešević, Aleksandar S., Mitić, Dragana, Anđelković, Katarina, Filipovic, Nenad, "Structural, Magnetic, DFT, and Biological Studies of Mononuclear and Dinuclear Cu-II Complexes with Bidentate N-Heteroaromatic Schiff Base Ligands" in European Journal of Inorganic Chemistry, no. 23 (2015):3921-3931,
https://doi.org/10.1002/ejic.201500349 . .

TY  - CHAP
AU  - Grubišić, Sonja
AU  - Niketić, Svetozar R.
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4394
AB  - The concept of potential energy surface (PES) for the motion of nuclei has been of central importance in molecular modeling ever since its development in the early 1960s and has been ubiquitous in theoretical, physical, and other branches of chemistry as well. In this article, after a summary of the basic properties of PESs, the different approaches to searching local and global minima are presented and commented with respect to the problem of protein folding. Next, the principles of empirical force field paradigm in actualizing PESs of polyatomic molecules in mathematical analytic form and different methods for PES construction and parameter fitting techniques are given as a prelude to the review of current approaches for simultaneous development of accurate energy hypersurfaces and force fields to execute molecular dynamics (MD) simulations of chemical systems. Finally, a summary of procedures to explore global minima of molecules using MD and Monte Carlo techniques, as well as of the methods to search for transition states and reaction paths on a PES, is given. Keywords Force field; Global minimum; Global optimization; Hessian matrix; Intrinsic reaction coordinate; Molecular dynamics; Monte Carlo; Normal mode analysis; Potential energy surface; Simulated annealing; Transition state; Unconstrained minimization methods.
PB  - Elsevier
T2  - Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
T1  - Potential Energy Surface Evaluation and Fitting
DO  - 10.1016/B978-0-12-409547-2.10846-7
ER  - 

@inbook{
author = "Grubišić, Sonja and Niketić, Svetozar R.",
year = "2015",
abstract = "The concept of potential energy surface (PES) for the motion of nuclei has been of central importance in molecular modeling ever since its development in the early 1960s and has been ubiquitous in theoretical, physical, and other branches of chemistry as well. In this article, after a summary of the basic properties of PESs, the different approaches to searching local and global minima are presented and commented with respect to the problem of protein folding. Next, the principles of empirical force field paradigm in actualizing PESs of polyatomic molecules in mathematical analytic form and different methods for PES construction and parameter fitting techniques are given as a prelude to the review of current approaches for simultaneous development of accurate energy hypersurfaces and force fields to execute molecular dynamics (MD) simulations of chemical systems. Finally, a summary of procedures to explore global minima of molecules using MD and Monte Carlo techniques, as well as of the methods to search for transition states and reaction paths on a PES, is given. Keywords Force field; Global minimum; Global optimization; Hessian matrix; Intrinsic reaction coordinate; Molecular dynamics; Monte Carlo; Normal mode analysis; Potential energy surface; Simulated annealing; Transition state; Unconstrained minimization methods.",
publisher = "Elsevier",
journal = "Reference Module in Chemistry, Molecular Sciences and Chemical Engineering",
booktitle = "Potential Energy Surface Evaluation and Fitting",
doi = "10.1016/B978-0-12-409547-2.10846-7"
}

Grubišić, S.,& Niketić, S. R.. (2015). Potential Energy Surface Evaluation and Fitting. in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
Elsevier..
https://doi.org/10.1016/B978-0-12-409547-2.10846-7

Grubišić S, Niketić SR. Potential Energy Surface Evaluation and Fitting. in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. 2015;.
doi:10.1016/B978-0-12-409547-2.10846-7 .

Grubišić, Sonja, Niketić, Svetozar R., "Potential Energy Surface Evaluation and Fitting" in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering (2015),
https://doi.org/10.1016/B978-0-12-409547-2.10846-7 . .

TY  - JOUR
AU  - Đorđević, Ivana
AU  - Grubišić, Sonja
AU  - Milčić, Miloš
AU  - Niketić, Svetozar R.
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1749
AB  - An approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in the present vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the F, Cl, Br, I series. In addition, a supplementary statistical analysis is given for the Cr-halogen bonds in the crystal structures from the CSD.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands
VL  - 80
IS  - 3
SP  - 329
EP  - 342
DO  - 10.2298/JSC030914105D
ER  - 

@article{
author = "Đorđević, Ivana and Grubišić, Sonja and Milčić, Miloš and Niketić, Svetozar R.",
year = "2015",
abstract = "An approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in the present vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the F, Cl, Br, I series. In addition, a supplementary statistical analysis is given for the Cr-halogen bonds in the crystal structures from the CSD.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands",
volume = "80",
number = "3",
pages = "329-342",
doi = "10.2298/JSC030914105D"
}

Đorđević, I., Grubišić, S., Milčić, M.,& Niketić, S. R.. (2015). Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 80(3), 329-342.
https://doi.org/10.2298/JSC030914105D

Đorđević I, Grubišić S, Milčić M, Niketić SR. Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands. in Journal of the Serbian Chemical Society. 2015;80(3):329-342.
doi:10.2298/JSC030914105D .

Đorđević, Ivana, Grubišić, Sonja, Milčić, Miloš, Niketić, Svetozar R., "Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands" in Journal of the Serbian Chemical Society, 80, no. 3 (2015):329-342,
https://doi.org/10.2298/JSC030914105D . .