Structural feature indenture for estrogen analogs as anticancer agents: De novo and Hansch Approach

Abstract

1148-1153Quantitative structure activity relationships have been performed on a series of twenty-six compounds of estrogen derivatives, for their anti-proliferative activity, in order to understand the essential structural requirement for inhibition of proliferation in estrogen dependent MCF-7 human breast cancer cells. The quantitative models derived for the study illustrates the significance of the β-hydroxy group at 17th position for the drug–enzyme interaction and allowed hydrogen-bonding interaction to estrogenic receptor in optimal manner (free rotation) as compared to oxo group (restricted orientation). The results of the study also reveal the necessity of sulfonamide moiety at 3rd position of estrogen. Additionally, presence of smaller substituents at 2nd position will be conducive for the activity