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

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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Bibliographic Details
Main Authors: M. Alcolea Palafox, A. Milton Franklin Benial, V. K. Rastogi
Format: Article
Language:English
Published: MDPI AG 2019-07-01
Series:International Journal of Molecular Sciences
Subjects:
thiouracil compounds
hydration
molecular docking
hybrid microhelixes
DNA:RNA
Online Access:https://www.mdpi.com/1422-0067/20/14/3477

Internet

https://www.mdpi.com/1422-0067/20/14/3477

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