QSAR study on some arylsulfonamides as anti-HIV agents

Abstract

In pursuit of better anti-HIV drugs, quantitative structure-activity relationship (QSAR) studies were performed on a series of aryl sulfonamide HIV protease inhibitors using Win CAChe 6.1. Multiple linear regression analysis was performed to derive QSAR models, which were further evaluated for statistical significance and predictive power by internal and external validation. The QSAR model indicates that the thermodynamic descriptors (heat of formation, log P, and molar refractivity) and steric descriptor (solvent assessable surface area) play an important role for the anti-HIV activity. The results of the present study may be useful on the designing of more potent anti-HIV agents.

Designing hypothesis of substituted benzoxazinones as HIV-1 reverse transcriptase inhibitors: QSAR approach

“…Dutchowicz et al 8 reported a QSAR study of some benzoxazinone derivatives but the maximum correlation coefficient of the model is 0.799. The 2D QSAR studies have been carried out for anti-HIV activities of different groups of compounds [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] . Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) have also been carried out for anti-HIV activity of a given set of molecules in rational drug design and its related applications [24][25][26][27][28][29][30][31][32][33][34][35][36][37] .…”

Prediction of HIV-1 protease inhibitory activity of 4-hydroxy-5,6-dihydropyran-2-ones: QSAR study

“…QSAR analyses of HIV-1 reverse transcriptase inhibitors 3 , HIV-1 protease inhibitors [4][5][6][7] , and HIV-1 integrase inhibitors 8,9 were reported. The present group of authors has developed a few quantitative structure-activity relationship models to predict biological activity of different group of compounds [10][11][12][13][14][15][16] . In continuation of such efforts, in this article, we have performed QSAR analysis for HIV-1 protease inhibitory activity of 4-hydroxy-5, 6-dihydropyran-2-one derivatives 17 using modelling software WIN CAChe 6.1 (molecular modelling software) and statistical software STATISTICA 6.…”

QSAR analysis of some novel sulfonamides incorporating 1,3,5-triazine derivatives as carbonic anhydrase inhibitors

“…The present group of authors has developed a few QSAR models to predict the biological activity of different groups of compounds (Jain et al, , 2009Ravichandran and Agarwal, 2007;Ravichandran et al, 2007aRavichandran et al, -c, 2008aSahu et al, 2007Sahu et al, , 2008.…”