Physical Sciences and Mathematics Commons^™

Investigating Paraben 3,5-Substitution Effects On Estrogen Receptor Binding, Zachary Morgan

Longwood Senior Theses

Paraben, a compound formerly found in cosmetics, has been found to bind the Estrogen Receptor Alpha (ERα), a receptor found primarily in reproductive tissues. In paraben binding the ERα, the risk of breast cancer increases. In order to better understand how 3,5-substituted paraben derivatives bind the ER, Molecular Operating Environment was used to calculate the interaction energy associated with binding these substrates to the ER. It was found that substituted paraben molecules exhibit a weaker binding to the ER, whereas paraben molecules with varying alkyl chains bind stronger to the ER. Further, in comparing molecular and bimolecular docking data, it …