TY  - JOUR
AU  - Dimitrić Marković, Jasmina M.
AU  - Markovic, Zoran S.
AU  - Krstić, Jugoslav
AU  - Milenkovic, Dejan
AU  - Lucic, Bono
AU  - Amic, Dragan
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1315
AB  - Density functional theory calculations, with M05-2X functional and 6-311++G(d,p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure and spectroscopic characteristics of morin, a bioflavonoid molecule known for its antiproliferative, antitumor, and anti-inflammatory effects. Detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The assignment of the most prominent normal modes of morin is qualitatively verified through comparative spectral analysis with quercetin, a structurally isomeric molecule of morin which differs only by the substitution pattern of the B ring. Performed comparative analysis reflects quite accurately all the structural differences between the investigated molecules additionally proving the applied theoretical method.
PB  - Elsevier
T2  - Vibrational Spectroscopy
T1  - Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis
VL  - 64
SP  - 1
EP  - 9
DO  - 10.1016/j.vibspec.2012.10.006
ER  - 

@article{
author = "Dimitrić Marković, Jasmina M. and Markovic, Zoran S. and Krstić, Jugoslav and Milenkovic, Dejan and Lucic, Bono and Amic, Dragan",
year = "2013",
abstract = "Density functional theory calculations, with M05-2X functional and 6-311++G(d,p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure and spectroscopic characteristics of morin, a bioflavonoid molecule known for its antiproliferative, antitumor, and anti-inflammatory effects. Detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The assignment of the most prominent normal modes of morin is qualitatively verified through comparative spectral analysis with quercetin, a structurally isomeric molecule of morin which differs only by the substitution pattern of the B ring. Performed comparative analysis reflects quite accurately all the structural differences between the investigated molecules additionally proving the applied theoretical method.",
publisher = "Elsevier",
journal = "Vibrational Spectroscopy",
title = "Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis",
volume = "64",
pages = "1-9",
doi = "10.1016/j.vibspec.2012.10.006"
}

Dimitrić Marković, J. M., Markovic, Z. S., Krstić, J., Milenkovic, D., Lucic, B.,& Amic, D.. (2013). Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis. in Vibrational Spectroscopy
Elsevier., 64, 1-9.
https://doi.org/10.1016/j.vibspec.2012.10.006

Dimitrić Marković JM, Markovic ZS, Krstić J, Milenkovic D, Lucic B, Amic D. Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis. in Vibrational Spectroscopy. 2013;64:1-9.
doi:10.1016/j.vibspec.2012.10.006 .

Dimitrić Marković, Jasmina M., Markovic, Zoran S., Krstić, Jugoslav, Milenkovic, Dejan, Lucic, Bono, Amic, Dragan, "Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis" in Vibrational Spectroscopy, 64 (2013):1-9,
https://doi.org/10.1016/j.vibspec.2012.10.006 . .

TY  - JOUR
AU  - Dimitrić Marković, Jasmina M.
AU  - Markovic, Zoran S.
AU  - Brdaric, Tanja P.
AU  - Pavelkić, Vesna
AU  - Jadranin, Milka
PY  - 2011
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/857
AB  - Combined spectroscopic (UV/visible, Raman, MS) and theoretical approaches were used to assess interaction of iron(III) with quercetin and baicalein in aqueous buffered solutions. Obtained results implicated formation of two iron quercetin complexes, with pH-dependent stoichiometries of 1:2 and 1:1, and one iron baicalein complex with stoichiometry of 1:1. Results of vibrational analysis and theoretical calculations implicated 3-hydroxy-4-carbonyl and the 3'-hydroxy-4'-hydroxy group of catechol as chelating sites for quercetin. For baicalein 5-hydroxy-6-hydroxy group is energetically the most favourable, although 5-hydroxy-4-carbonyl and 6-hydroxy-7-hydroxy chelating sites are energetically similar. Antiradical activity. reaction stoichiometry and number of inactivated DPPH molecules per mole of antioxidant indicated quercetin as a better antioxidant than its iron complex, baicalein and iron baicalein complex. The same structural features appeared to be important both in complexation and antioxidant activity. The equilibrium geometries, optimised using the B3LYP/6-31G (d, p) level of theory, predicted structural modifications between the ligand molecules in free state and in the complex structures. Correlation between experimental and theoretical results was very good.
PB  - Elsevier Sci Ltd, Oxford
T2  - Food Chemistry
T1  - Iron complexes of dietary flavonoids: Combined spectroscopic and mechanistic study of their free radical scavenging activity
VL  - 129
IS  - 4
SP  - 1567
EP  - 1577
DO  - 10.1016/j.foodchem.2011.06.008
ER  - 

@article{
author = "Dimitrić Marković, Jasmina M. and Markovic, Zoran S. and Brdaric, Tanja P. and Pavelkić, Vesna and Jadranin, Milka",
year = "2011",
abstract = "Combined spectroscopic (UV/visible, Raman, MS) and theoretical approaches were used to assess interaction of iron(III) with quercetin and baicalein in aqueous buffered solutions. Obtained results implicated formation of two iron quercetin complexes, with pH-dependent stoichiometries of 1:2 and 1:1, and one iron baicalein complex with stoichiometry of 1:1. Results of vibrational analysis and theoretical calculations implicated 3-hydroxy-4-carbonyl and the 3'-hydroxy-4'-hydroxy group of catechol as chelating sites for quercetin. For baicalein 5-hydroxy-6-hydroxy group is energetically the most favourable, although 5-hydroxy-4-carbonyl and 6-hydroxy-7-hydroxy chelating sites are energetically similar. Antiradical activity. reaction stoichiometry and number of inactivated DPPH molecules per mole of antioxidant indicated quercetin as a better antioxidant than its iron complex, baicalein and iron baicalein complex. The same structural features appeared to be important both in complexation and antioxidant activity. The equilibrium geometries, optimised using the B3LYP/6-31G (d, p) level of theory, predicted structural modifications between the ligand molecules in free state and in the complex structures. Correlation between experimental and theoretical results was very good.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Food Chemistry",
title = "Iron complexes of dietary flavonoids: Combined spectroscopic and mechanistic study of their free radical scavenging activity",
volume = "129",
number = "4",
pages = "1567-1577",
doi = "10.1016/j.foodchem.2011.06.008"
}

Dimitrić Marković, J. M., Markovic, Z. S., Brdaric, T. P., Pavelkić, V.,& Jadranin, M.. (2011). Iron complexes of dietary flavonoids: Combined spectroscopic and mechanistic study of their free radical scavenging activity. in Food Chemistry
Elsevier Sci Ltd, Oxford., 129(4), 1567-1577.
https://doi.org/10.1016/j.foodchem.2011.06.008

Dimitrić Marković JM, Markovic ZS, Brdaric TP, Pavelkić V, Jadranin M. Iron complexes of dietary flavonoids: Combined spectroscopic and mechanistic study of their free radical scavenging activity. in Food Chemistry. 2011;129(4):1567-1577.
doi:10.1016/j.foodchem.2011.06.008 .

Dimitrić Marković, Jasmina M., Markovic, Zoran S., Brdaric, Tanja P., Pavelkić, Vesna, Jadranin, Milka, "Iron complexes of dietary flavonoids: Combined spectroscopic and mechanistic study of their free radical scavenging activity" in Food Chemistry, 129, no. 4 (2011):1567-1577,
https://doi.org/10.1016/j.foodchem.2011.06.008 . .

TY  - JOUR
AU  - Dimitrić Marković, Jasmina M.
AU  - Marković, Zoran S.
AU  - Veselinović, Dragan S.
AU  - Krstić, Jugoslav
AU  - Predojević, Simović J.D.
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/566
AB  - Spectroscopic (UV/visible and IR) and theoretical studies were used to assess relevant interaction of fisetin, a tetrahydroxylated flavone molecule, and trivalent aluminium in a wide range of buffered aqueous solutions. The chelation sites, stoichiometry, stability and the dependence of the complexes structures on pH and aluminium/fisetin mole ratios were defined. Obtained results implicated successive formation of two complexes with aluminium(III)-fisetin stoichiometries of 1:1 and 2:1. Considering the fisetin molecular structure, results of vibrational analysis and theoretical calculations, it is possible to implicate 3-hydroxyl-4-carbonyl and 3′4′-dihydroxyl groups as those with the possible chelating power. The equilibrium geometries were optimized in vacuum at the B3LYP/6-31G(d) level of theory, which predict structural modifications between the ligand molecule in free state and in the complex structure. The theoretical model has been validated by both vibrational and electronic spectroscopies.
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling
VL  - 103
IS  - 5
SP  - 723
EP  - 730
DO  - 10.1016/j.jinorgbio.2009.01.005
ER  - 

@article{
author = "Dimitrić Marković, Jasmina M. and Marković, Zoran S. and Veselinović, Dragan S. and Krstić, Jugoslav and Predojević, Simović J.D.",
year = "2009",
abstract = "Spectroscopic (UV/visible and IR) and theoretical studies were used to assess relevant interaction of fisetin, a tetrahydroxylated flavone molecule, and trivalent aluminium in a wide range of buffered aqueous solutions. The chelation sites, stoichiometry, stability and the dependence of the complexes structures on pH and aluminium/fisetin mole ratios were defined. Obtained results implicated successive formation of two complexes with aluminium(III)-fisetin stoichiometries of 1:1 and 2:1. Considering the fisetin molecular structure, results of vibrational analysis and theoretical calculations, it is possible to implicate 3-hydroxyl-4-carbonyl and 3′4′-dihydroxyl groups as those with the possible chelating power. The equilibrium geometries were optimized in vacuum at the B3LYP/6-31G(d) level of theory, which predict structural modifications between the ligand molecule in free state and in the complex structure. The theoretical model has been validated by both vibrational and electronic spectroscopies.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling",
volume = "103",
number = "5",
pages = "723-730",
doi = "10.1016/j.jinorgbio.2009.01.005"
}

Dimitrić Marković, J. M., Marković, Z. S., Veselinović, D. S., Krstić, J.,& Predojević, S. J.D.. (2009). Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 103(5), 723-730.
https://doi.org/10.1016/j.jinorgbio.2009.01.005

Dimitrić Marković JM, Marković ZS, Veselinović DS, Krstić J, Predojević SJ. Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling. in Journal of Inorganic Biochemistry. 2009;103(5):723-730.
doi:10.1016/j.jinorgbio.2009.01.005 .

Dimitrić Marković, Jasmina M., Marković, Zoran S., Veselinović, Dragan S., Krstić, Jugoslav, Predojević, Simović J.D., "Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling" in Journal of Inorganic Biochemistry, 103, no. 5 (2009):723-730,
https://doi.org/10.1016/j.jinorgbio.2009.01.005 . .