Molecular Mapping and Docking Interactions for Selective Anti-Fertility Potency of Estrogen Analogs

Estrogen, the key regulator of the cellular process involved in the development and maintenance of reproductive functions, mediates its action through estrogen receptor binding, and initiating a series of cellular pathway producing estrogen-induced responses. At higher dose, it can effectively act as contraceptive but associates with risk factors. Considering the long-term benefit-to-risk ratio of estrogen analogs as oral contraceptives, the present in-silico study has been focussed to deduce the active pharmacophore features required to differentiate the anti-fertility potency from estrogenic activity of steroidal motif. Hydrophobicity is an essential property for promoting both the functionalities, but molecular conformation and presence of hydrogen bond acceptors have been deduced to be the distinguishing features of anti-fertility activity of estrogen analogs as revealed from the molecular field and similarity analyses, and receptordependent docking studies.