Statistical analysis of frontier density of steroids

Abstract

It is well known that frontier orbitals of molecules are important to understand chemical reactivity. We have already published papers on relations between frontier electron densities and toxicities of dioxins and dibenzofurans. In this work, we investigate the relations between frontier electron densities and activities of steroids. Highest occupied molecular orbitals (HOMO) of 31 steroids are calculated by semi-empirical AM1 and ab initio Hartree-Fock molecular orbital method. Electron densities of HOMO of 31 steroids are used as variables for multivariate statistical analysis. 31 steroids are classified according to principal component. There is a correlation between principal component scores of principal components and activity of steroids.