Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods

Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods

The five tautomers of the drug acyclovir (ACV) were determined and optimised at the MP2 and B3LYP quantum chemical levels of theory. The stability of the tautomers was correlated with different parameters. On the most stable tautomer N1 was carried out a comprehensive conformational analysis, and th...

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Bibliographic Details
Main Authors: Margarita Clara Alvarez-Ros, Mauricio Alcolea Palafox
Format: Article
Language:English
Published: MDPI AG 2014-06-01
Series:Pharmaceuticals
Subjects:
acyclovir
9-(2-hydroxyethoxymethyl) guanine
tautomer
antiviral drug
conformational analysis
Zovirax
Online Access:http://www.mdpi.com/1424-8247/7/6/695

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