Prediction of Anti-HIV Activity of Non-Nucleoside Inhibitors of Human Immuno Deficiency Virus -I Derivatives: Molecular Modelling Approach

Mukesh Chandra Sharma, Smita S

Abstract

In the present work, quantitative structure activity relationship studies were performed on a series of Thiotetrazole alkynyl acetanilide derivatives as anti-HIV agents. 2D QSAR studies through Multiple Linear Regression (MLR) and Partial Least Statistical (PLS) led to three statistically significant models for Non-Nucleoside Inhibitors of human immuno deficiency virus -I derivatives (all with r2>0.75, F>> tabulated value, and chance correlation <0.001) having acceptable statistical quality and predictive potential as indicated by the value of cross validated squared coefficient (q2>0.80).Stepwise multiple linear regressions analysis was applied to identify the structural and physicochemical requirements for anti-HIV activity, which was further evaluated for statistical significance and predictive power by internal and external validation.