A Quantitative Structure-Activity Relationship Study on a Few Series of Anti-hepatitis C Virus Agents

Jonish      Varshney; Anjana      Sharma; Satya      P. Gupta

doi:10.2174/1573406411208030491

Abstract

A 2-Dimensional Quantitative Structure-Activity Relationship study has been performed on 2 series of hepatitis C virus (HCV) inhibitors, i.e., Isothiazoles and Thiazolones. In each case significant correlations are found between the anti-HCV potencies and some physicochemical, electronic and steric properties of the compounds, indicating that for the first series the activity is controlled by density and two indicator parameters (one for halogen and other for methyl), while for the second series density, Hammett constant and Kier’s first order valence molecular connectivity index are important for anti-HCV activity. The validity of the correlation has been judged by leave-one-out jackknife procedure and predicting the activity of some test compounds. Using the correlations obtained, some new compounds of high potency have been predicted in each series.

Keywords: Anti-hepatitis C virus agents, Hepatitis C virus inhibitors, QSAR study, Isothiazoles, Thiazolones, Flaviviridae, halogen, HCV potencies, steric properties, Hepatitis D Virus