The electron-conformational approach to QSAR study in series of benzodiazepine derivatives

Abstract

The electron-conformational approach (ECA) is employed to study the quantitative structure-activity relationship in series of 38 benzodiazepine (BDZ) derivatives which demonstrate biological activity as antagonism to corazol. The series was divided into two classes of active and inactive compounds. In the framework of ECA each molecule is described by a set of preliminary calculated electronic and conformational parameters (SECP). The activity features of investigated BDZs have been revealed by comparing the most active compound SECPs with that ones both in active and inactive classes. The multiple regression analysis have been carried out using these parameters as independent variables to select the best equation in order to search for new compounds with the given activity.