Available online at www.derpharmachemica.com Scholars Research Library Der Pharma Chemica, 2011, 3 (6):53-61 (http://derpharmachemica.com/archive.html ) 53 www.scholarsresearchlibrary.com ISSN 0975-413X CODEN (USA): PCHHAX Development of QSAR model for indoyl aryl sulfone derivatives as reverse transcriptase inhibitors Laxman M Prajapati 1* , Vijay K Parmar 2 , Manish J Patel 3 , Jimish R Patel 1 1 Department of Pharmaceutical Chemistry, Shri B M Shah College of Pharmaceutical Education and Research, College Campus, Modasa, Gujarat, India 2 Department of Pharmaceutical Sciences, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India 3 Department of Pharmaceutical Chemistry, S.K. Patel College of Pharmaceutical Education & Research, Ganpat University, Ganpat Vidyanagar, Kherva, Mehsana, Gujarat, India ______________________________________________________________________________ ABSTRACT QSAR model development of 39 indoyl aryl sulfones was carried out to predict reverse transcriptase inhibition activity. EC 50 for reverse transcriptase binding was taken as biological activity. Physicochemical parameters were calculated using PaDEL descriptor software, version 2.1. Stepwise multiple linear regression analysis was applied to derive QSAR models, which were further evaluated for statistical significance and predictive power by internal and external validation. The best quantitative structure activity relationship model was selected having a correlation coefficient (R 2 ) of 0.835, cross-validated correlation coefficient (Q 2 ) of 0780 and, R 2 pred of 0.830. The predictive ability of the selected model was also confirmed by leave one-out cross-validation. The QSAR model indicates that the descriptors (nHBint, SaaNH, MDEO-11 and minaaaC) play an important role in enzyme binding. The information derived from the present study may be useful in the design of more potent substituted indoyl aryl sulfones. Key words: QSAR, indoyl aryl sulfones, Non nucleoside reverse transcriptase inhibitors, Multiple linear regression, HIV. ______________________________________________________________________________ INTRODUCTION Human immune deficiency virus (HIV) is the causative agent for acquired immune deficiency syndrome (AIDS) which cause loss of helper T lymphocytes and heavy damage to lymphatic tissues [1]. HIV drugs mainly can be classified into three classes nucleoside reverse transcriptase inhibitors (NRTIs), non-nucleoside reverse transcriptase inhibitors (NNRTIs) and protease inhibitors (PIs) [2]. NNTRIs are characterized by different unrelated chemical structures. The