A Comparative QSAR Study on 2-Amino-6- arylsulfonylbenzonitrile Analogues as Non-nucleoside Reverse Transcriptase Inhibitors of HIV-1

Abstract

In this study we have investigated the relative correlation potential of Wiener (W), Randic (χ), Balaban (J) and Szeged (Sz) indices in developing quantitative structure-activity relationships QSAR; log(1/IC₅₀) values of 2-amino-6- arylsulfonylbenzonitrile analogues are used for this purpose. The statistical analyses for univaraite and multivariate correlations have indicated that W and Sz are closely related to connectivity index χ and that the W, χ and Sz indices have similar correlation potentials. Sz index gives better result than both W and χ. Other index, J, correlate poorly with the log(1/IC₅₀) values. Substitution effect of halogens is studied by incorporating indicator parameter, IPXR, in performing correlations. The correlations have indicated that all indices combined with indicator parameter give the best result and also that the presence of a halogen substitutions adversely affect the log(1/IC₅₀) value.