Prediction of anti-HIV activity of Non-Nucleoside Inhibitors of Human Immuno Deficiency Virus -I Derivatives: Molecular modelling approach

By Mukesh Chandra Sharma, Smita Sharma, D. V. Kohli, S. C. Chaturvedi

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.

 

Key Words : 2D- QSAR; anti-HIV, acetanilide derivatives.

 

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