Journal Title
Title of Journal: Struct Chem
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Abbravation: Structural Chemistry
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Authors: M Alcolea Palafox
Publish Date: 2013/03/15
Volume: 25, Issue: 1, Pages: 53-69
Abstract
The effect of hydration on the molecular structure and energetics of the most stable conformers of the nucleoside analog 5iodo2′deoxyuridine IUdR was carried out To simulate the first hydration shell two models were considered the PCM model and the Discrete model DM including a variable number 1–20 of explicit water molecules surrounding the nucleoside More than two hundred hydrated structures with water were analyzed by B3LYP and MP2 quantum chemical methods Conformer B1 syngggg is the most stable by B3LYP and MP2 in the isolated state and in the first hydration shell The CPcorrected formation and interaction energies for IUdR and water molecules were determined The effect of the hydration on the total atomic charges and intermolecular distances were also discussed 5fluoro FUdR 5chloro ClUdR and 5bromo BrUdR 2′deoxyuridine derivatives were full optimized and the effect of the halogen atom on the molecular structure was analyzed In these three derivatives was simulated the first hydration shell with 20 explicit water molecules within the DM Several relationships/tendencies structure–activity were established that can help for the design of new drugs
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