Theoretical investigation of steroidal inhibitors of glucose-6-phosphate dehydrogenase

Abstract

Calculations using the PM3 semi-empirical method upon 22 steroids related to androstane are used in an analysis of their activity as inhibitors of glucose-6-phosphate dehydrogenase. Structures and charges have been used to generate similarity indices and electrostatic potential maps upon the molecular surfaces. The similarity indices have given a reasonably good correlation with biological activity, whilst the potential maps have indicated a region of interest upon the surface of the inhibitors, the presence of which could not have been deduced without a study of the electrostatics within the molecules.