Abstract

QSAR MODELING FOR INHIBITORY ACTIVITY OF NON-PEPTIDE HIV-1 PROTEASE INHIBITORS: A MLR APPROACH

Mithlesh Kumar Dwivedi, Purushottam Das Soni, Shailaja Sachan*, Santosh Tiwari

Abstract

The multiple linear regression (MLR) methods were used to develop quantitative structure activity relationships (QSAR) models for inhibitory activity of non-peptide HIV-1 protease inhibitors. The results revealed the significant roles of topological, geometrical and substituent electronic descriptor parameters on the inhibitory activity of non-peptide HIV-I protease inhibitors of the studied molecules. The most significant quantitative structure activity relationship model, obtained by MLR could explain and predict 80% of variance in the pIC50 data, respectively.

Keywords: QSAR, MLR, pIC50.