Oneil's Research Blog

Using Large-Scale Chemical Databases and Binding Affinity Calculations To Predict the Estrogenic Behavior of Molecules

Estrogenic chemicals in the environment have generated public concerns over potential cancerous effects and other endocrine-dependent outcomes. Xenoestrogens are synthetic compounds that simulate the effect of estrogen and interfere with the process of estrogen binding to estrogen receptors (ERs). Experimental studies have identified various xenoestrogens for their potential role in cancer development. However, these studies do not always focus on structural models of the binding process of compounds to the estrogen receptor. Our goal is to address this gap of knowledge and to learn more about the endocrine disruption and risk. As a first step, we will examine the binding of ~200 compounds to the ER with several computational modelling approaches. This is a starting point for developing an accurate computational approach for determining the estrogenic properties of molecules based on their chemical structure and calculated binding thermodynamic quantities. 

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17 Beta Estradiol docked in Estrogen Receptor Alpha

By: Valeria Coffaro and Oneil Mahoney