qsar study of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2 using different chemometrics tools

Quantitative structure activity relationships (qsar) studies, as one of the most important areas in chemometrics, play a fundamental role in predicting the biological activity of new compounds and identifying ligand-receptor interactions. quantitative relationships between molecular structure and methionine aminopeptidase-2 inhibitory activity of a series of anthranilic acid sulfonamides derivatives were discovered by different chemometrics tools including factor analysis based multiple linear regressions (fa-mlr), principale component regression analysis (pcra) and genetic algorithm-partial least squares ga-pls. the fa-mlr describes the effect of geometrical and quantum indices on enzyme inhibition activity of the studied molecules. the quality of pcra equation is better than those derived from fa-mlr. ga-pls analysis indicated that the topological (ic4 and mpc06), constitutional (nf) and geometrical (g (n..s)) parameters were the most significant parameters on methionine aminopeptidase-2 inhibitory activity. a comparison between the different statistical methods employed revealed that ga-pls represented superior results and it could explain and predict 85% and 77% of variances in the pic50 data, respectively.