Abstract

A k nearest neighbor-molecular field analysis (kNN-MFA) of benzimidazole derivatives, a series of hepatitis C virus (HCV) inhibitors, has been performed to determine the factors contributing in the corresponding activities. The energy minimized conformations were obtained by molecular mechanics using VLife QSAR 1.0 package. The developed model was verified by performing leave-one out (LOO) cross-validation, which showed the q2 value of 0.900 and pred_r2 value of 0.783. The model indicates the dominance of the steric field and also points out the regions around the benzamidazole ring where the bulky or less bulky groups can be substituted to increase the activity of the compounds.

Keywords: Anti-HCV agents, benzimidazole derivatives, 3D-QSAR, kNN-MFA