Semiempirical QSAR study and ligand receptor interaction of estrogens

Softness values E_n of estrogen derivatives and softness values E_m of receptor lysine, histidine, tyrosine and cysteine have been evaluated by Klopman equation. The required parameters for the solution of Klopman equation have been calculated with the help of PM3 method. The difference E_nm between E_n and E_m has been derived for QSAR study. The estrogen derivatives have been divided into four different sets on the basis of their structural similarities, and their biological activity taken from literature in terms of relative binding affinity (RBA). The QSAR study shows that, E_nm values provide good relationship with biological activity.