Receptor binding affinity based comparative QSAR study of testosterone derivatives

摘要

The quantitative structure activity relationship models of 22 testosterone derivatives have been made with the help of topological and quantum chemical parameters. The molecular modeling and geometry optimization have been carried out with CAChe Pro software. The calculations of topological and quantum chemical parameters have been done by MOPAC 2007. The statistical parameters are calculated by STATISTICA and SSP software. The study indicates that the topological parameters better predict the receptor binding affinity of testosterone derivatives, whereas quantum chemical parameters better predict androgenic potency of testosterone derivatives as indicated by correlation coefficient, standard error, standard error of estimation, p value, t value, and degree of freedom of the quantitative structure activity relationship (QSAR) models. The predicted activity values obtained by these QSAR models are close to observed activity.