QSAR study of anthranilic acid sulfonamides as methionine aminopeptidase-2 inhibitors

Abstract

Quantitative relationships between molecular structure and methionine aminopeptidase-2 inhibitory activity of a series of cytotoxic anthranilic acid sulfonamides were determined by the partial least-squares (PLS) method. Evaluation of a test set of ten compounds with the developed PLS model revealed it is reliable and has good predictive power. Because the QSAR study was performed on the basis of theoretical descriptors calculated completely from molecular structure, the proposed model could potentially provide useful information about the activity of the compounds studied. Various tests and criteria, for example leave-one-out cross validation, leave-many-out cross validation, and criteria suggested by Tropsha, were used to examine the predictive power and robustness of the model. The model could explain and predict 73 and 64% of variances in the pIC 50 data.