QSAR Modeling for Predicting Anti HIV Activity of PETT Derivatives

Megha Choure, Nameeta Bende, Arpan Bharadwaj, Suresh Kumar Verma

Abstract: The research includes the structural requirements of PETT (Phenyl Ethyl Thaio-Azail Thaio-Urea) derivatives as anti HIV molecules. For analysis of the structural features in respect of biological activity (NNRTIs) topological and physicochemical properties along with indicator parameters are investigated. The application of a multiple linear regression analysis indicated that a combination of parameters representing the branching, connectivity and specific substitution in the studied compounds yielded a statistically significant model for the prediction of activity, logIC50 (50 % of inhibitory concentration of PETT derivatives for RTs). The emphasis has been made on the structural features required to model new and more potent PETT derivative for the inhibition of reverse transcriptase.

Keywords: Molecular modeling, Topological indices, NNRTIs, Physicochemical parameters, PETT derivative