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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
Supplementary material for: "Comparative analytical study of the selected wine varieties grown in Montenegro"
(Taylor & Francis, 2017)
Experimental details: standards and solvents; wine samples; Spectrophotometric analysis of total phenolic content; Determination of anti-DPPH radical activity; LC-MS/MS profiling of phenolic compounds; Multi-element analysis; ...
Supplementary information for: "Binding of metal ions and water molecules to nucleic acid bases: The influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds"
(International Union of Crystallography, 2019)
Figure S1. Distance distribution for hydrogen bonds with coordinated and noncoordinated water, separately for different nucleic bases and positions; Table S1. The calculated interaction energies and distances between five ...
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 II.
(Switzerland : Wiley-Blackwell, 2021)
Animation of molecular dynamics simulations: 1‐[1‐(3,4,5‐trimethoxyphenyl)pyrrolidin‐2‐yl]propan‐2‐one / DNase I
Supporting Material for: "NMR-based metabolomics for frauds detection and quality control of oregano samples"
(Elsevier, 2021)
Table S1. Summary of NMR experiments performed in order to elucidate the structure of salvianolic acid B. Sample was solubilized in CD3OD. Fig. S1 1H NMR spectrum obtained for apigenin (in fraction 114) solubilized in ...
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)°
CCDC 1917722: Experimental Crystal Structure Determination. Crystalographic data for "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?"
(The Cambridge Crystallographic Data Centre (CCDC), 2019)
HOSCOK : (N-[1-(pyridin-2-yl)ethylidene]-2-(trimethylazaniumyl)ethanehydrazonate)-nitrato-chloro-copper(ii) Space Group: P 21/c (14), Cell: a 10.1820(6)Å b 8.6362(6)Å c 18.7170(11)Å, α 90° β 95.178(5)° γ 90°
Supplementary material for: "Simple avarone mimetics as selective agents against multidrug resistant cancer cells"
(Elsevier France-Editions Scientifiques Medicales Elsevier, Paris, 2016)
In this work, synthesis of alkylamino and aralkylamino derivatives of sesquiterpene quinone avarone and its model compound tert-butylquinone was described. For all obtained derivatives biological activity was studied. ...
Supplementary data for: "Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence"
(Elsevier, 2021)
The tabular values and graphical representations of measured densities of caffeine+ethylene glycol solutions along with derived properties (thermal expansion coefficients, apparent and partial molar volumes and limiting ...