An atom counting strategy towards analyzing the biological activity of sex hormones

Abstract

A simple and effective molecular descriptor, viz., the number of atoms in a molecule (N_A) is made use of in the development of the quantitative structure-activity relationship (QSAR). A series of testosterone derivatives with various biological activities and estrogen derivatives with the activities in terms of relative binding affinity (RBA) are considered to find out the potential of N_A in predicting the activities of those molecules. It is heartening to note that N_A along with the electrophilicity index (ω) is capable of explaining the biological activities of the male and female hormones.