A 3D-QSAR study on a series of benzimidazole derivatives acting as hepatitis C virus inhibitors: application of kNN-molecular field analysis.
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 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 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.
Gupta
S P
SP
Department of Pharmaceutical Technology, Meerut Institute of Engineering & Technology, NH-58, Baghpat Road-Bypass Crossing, Meerut-250 005 (UP), India.
Samanta
S
S
Patil
Vaishali M
VM
D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology*; D001562:Benzimidazoles / Q000737:chemistry / Q000494:pharmacology*; D016174:Hepacivirus / Q000187:drug effects*; D008826:Microbial Sensitivity Tests; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D013237:Stereoisomerism
D000998:Antiviral Agents; D001562:Benzimidazoles; C031000:benzimidazole