A QSAR Study on Some Series of HIV-1 Integrase Inhibitors

Shikha      Kaushik; Satya      P. Gupta; P.      K. Sharma; Zaihra      Anwar

doi:10.2174/157340611797928361

Abstract

A quantitative structure-activity relationship (QSAR) study has been made on a series of 4-chloro-N-(4- oxopyrimidin-2-yl)-2-mercaptobenzenesulfonamides. The activities of the compounds were reported against 3'-processing and the strand transfer processes catalyzed by the enzyme HIV-1 integrase. By a multiple regression, the activity against 3'-processing is found to be significantly correlated with hydrophobic and surface tension properties of the molecules and that against strand transfer with only hydrophobic property of the molecules and an indicator variable. Thus the results indicate that the hydrophobic property of the molecule plays a crucial role in the inhibition of both the 3'-processing and the strand transfer processes. The surface tension of the molecule is also shown to have some effect on inhibition of 3'- processing.

Keywords: QSAR, integrase inhibitors, 4-chloro-N-(4-oxopyrimidin-2-yl), 2-mercaptobenzenesulfonamides, enzyme HIV-1 integrase, multiple regression, hydrophobic, Immunodeficiency Syndrome, causative agent, drug resistance