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Supporting information for: "Cytotoxic Activity of Riccardin and Perrottetin Derivatives from the Liverwort Lunularia cruciata"
(American Chemical Society (ACS), 2019)
NMR spectra of the isolated compounds and additional figures and tables. Table S1. Elution Program for the Silica Gel Column Separation; Figure S1. Aromatic part of the 1H NMR spectrum of compound 1;
CCDC 2057270: Experimental Crystal Structure Determination. Crystallographic data for "Charge assisted assembly of zwitterionic pyridone hydrates"
(The Cambridge Crystallographic Data Centre (CCDC), 2021)
UREZID : 3-(3,5-dimethylpyridin-1-ium-1-yl)-4-methyl-6-oxo-1,6-dihydropyridin-2-olate tetrahydrate Space Group: P 1 (2), Cell: a 7.4411(15)Å b 10.581(2)Å c 11.235(2)Å, α 108.96(3)° β 96.14(3)° γ 107.41(3)°
Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"
(American Institute of Physics (AIP Publishing), 2021)
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 ...
Supplementary material for: "Optimisation of isolation procedure for pyrrolizidine alkaloids from Rindera umbellata Bunge"
(Taylor & Francis, 2015)
Experimental details relating to the article: Mandić, B., Vlajic, M. D., Trifunović, S., Simić, M. R., Vujisić, L. V., Vučković, I., Novaković, M., Nikolic-Mandic, S. D., Tešević, V., Vajs, V.,& Milosavljević, S. (2015). ...
Supporting information for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives"
(Switzerland : Wiley-Blackwell, 2021)
Experimental Section: 1.1. Chemicals. 1.2. Compounds. 1.3. Evaluation of deoxyribonuclease I inhibition. 1.4. In silico molecular and ADMET properties. 1.5. In silico PAINS and promiscuity assessment. 1.6. Molecular docking. ...
Supporting data for: "Deoxyribonuclease I Inhibitory Properties, Molecular Docking and Molecular Dynamics Simulations of 1-(Pyrrolidin-2-yl)propan-2-one Derivatives". Animation of molecular dynamics simulations I.
(Switzerland : Wiley-Blackwell, 2021)
Animation of molecular dynamics simulations: 1‐[1‐(4‐methoxyphenyl)pyrrolidin‐2‐yl]propan‐2‐one / DNase I
Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States"
(American Chemical Society (ACS), 2019)
Extended computational details and theoretical background, EDA analysis, IDP analysis, additional references and figures. Additional figures: Model for the manganocene dimer that was utilized to extract coupling constant, ...
CCDC 607824: Experimental Crystal Structure Determination. Crystallographic data for "Regioselective synthesis of 1,3-thiazines by sequential 4-oxothiazolidine to 1,2-dithiole to 1,3-thiazine transformations: role of intramolecular non-bonded S/O interactions"
(The Cambridge Crystallographic Data Centre (CCDC), 2007)
JEYHUR : 2-ethyl-6-phenyl-2,3-dihydro-4H-1,3-thiazine-4-thione Space Group: P 1 (2), Cell: a 5.6687(8)Å b 11.0149(15)Å c 11.056(2)Å, α 116.540(9)° β 94.285(10)° γ 102.679(7)°
Supporting Information I for: "New Steroidal 4-Aminoquinolines Antagonize Botulinum Neurotoxin Serotype A in Mouse Embryonic Stem Cell Derived Motor Neurons in Postintoxication Model"
(American Chemical Society (ACS), 2018)
Inhibitory activities against BoNT/A LC and holotoxin in proteolytic and cell-based assay for all tested compounds; fluorescence and UV–vis spectra for determination of 16 binding to HSA and AGP; ligand interaction diagrams, ...
Supporting Information III for: "New Steroidal 4-Aminoquinolines Antagonize Botulinum Neurotoxin Serotype A in Mouse Embryonic Stem Cell Derived Motor Neurons in Postintoxication Model"
(American Chemical Society (ACS), 2018)
Molecular formula strings (smiles) and additional data: In vitro proteolytic assay % inh BoNT/A LC at 20 uM; In vitro proteolytic assay IC50 (uM); mES-MNs pre intoxication % of full length SNAP-25 (10 uM; 20 uM); mES-MNs ...