Abstract

Study of 2D-QSAR model for the development of Anti-HIV agents in reference of the integrase inhibitor

Author(s): Priyanka Jain, Neha Garg, Sudesh Neyol, D.Kishore

A qualitative structure activity relationship (QSAR) study has been performed on the series of 42 compounds derived from3-aroyl-1, 1-dioxo-, 1, 4, 2 and 4-chloro n-(4-oxopyrimidine-2-yl)-2v mercapto benzene sulfonamides. This series of integrase inhibitors were synthesized to assess their potential against HIV. The multiple linear regression analysis (MLR) and partial least squares (PLS) feed forward neural networking (FFNN) generated excellentmodelswith good predictive ability. In reference to this the statistical value multiple linear regression (MLR) r 0.89, r2 0.80 and r2 cross validation 0.71 and a comparable partial least squares (PLS)model r2 0.77 r2cv 0.65 and feed forward neural networking r2 0.95was obtained. The developed model was further validated by leave-one-out method of crossvalidation and prediction of test set. The study indicated that theAnti-HIV activity could largely be explained by kier chiv4 (path/cluster) index (whole molecule), inertiamoment 1 length (wholemolecule),H-bond donors (whole molecule) andVAMP heat of formation (whole molecule).