Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry and Computational Chemistry

Abstract

Toward understanding the inhibition of vesicular stomatitis virus replication in MDCK cells by 4-quinolinecarboxylic acid analogues: A density functional study

Author(s): Juan S. Gómez-Jeria

This paper presents and discusses the relationship between electronic structure and the inhibition capacity of vesicular stomatitis virus (VSV) replication in MDCK cells of a group of 4-quinolinecarboxylic acid analogues. The electronic structure of all molecules was calculated within Density Functional Theory at the B3LYP/6-31g(d,p) level after full geometry optimization. No statistically significant equation was obtained for the whole set. Guessing that some molecules could interact with an extra site, we generate two subsets. For both of them we obtained statistically significant equations relating the variation of the VSV replication inhibitory capacity with the variation of a definite set of local atomic reactivity indices. The process is charge-controlled. The common skeleton hypothesis seems to work well enough.


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