Biomolecules of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil: A DFT Study of the Hydration, Molecular Docking and Effect in DNA:RNAMicrohelixes

The molecular structure of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil was analyzed under the effect of the first and second hydration shell by using the B3LYP density functional (DFT) method, and the results were compared to those obtained for the uracil molecule. A slight difference in the wat...

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Veröffentlicht in:	International journal of molecular sciences 2019-07, Vol.20 (14), p.3477
Hauptverfasser:	Alcolea Palafox, M, Franklin Benial, A Milton, K Rastogi, V
Format:	Artikel
Sprache:	eng
Schlagworte:	Animals Anti-Infective Agents - chemistry Anti-Infective Agents - pharmacology Bacillus subtilis - drug effects Bases (nucleic acids) Biomolecules Candida albicans - drug effects Deoxyribonucleic acid DNA DNA - chemistry Escherichia coli - drug effects Fruit flies Humans Hydration Hydrophobic and Hydrophilic Interactions Ligands Molecular docking Molecular Docking Simulation Nucleoside analogs Nucleosides Optimization Pathogens Protein Binding Proteins Pyrimidines RNA - chemistry Studies Sulfur Thiouracil - chemistry Thiouracil - pharmacology tRNA Uracil Uridine
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