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 was determined that bimolecular binding may occur in the ERα. In addition, there are several interactions that occur when binding the ER, including electronics, sterics, and more. More work is needed to clarify the contribution from these factors and to identify the strongest link between the computational and experimental data.
Morgan, Zachary, "Investigating Paraben 3,5-Substitution Effects on Estrogen Receptor Binding" (2019). Longwood Senior Theses. 22.
Faculty Advisor: Dr. Andrew Yeagley
Committee Members: Dr. Benjamin Topham (Longwood University), Dr. Erin Shanle (Longwood University), and Dr. Paul Mueller (Hampden Sydney College).