(502.3) Computational Approaches to Identify a Novel Binding Site on Estrogen Receptor α

Poster Board Number: A243

Myles Harris (University of Detroit Mercy), Destiny Proffett (University of Detroit Mercy), Monica Bean (University of Detroit Mercy), Reham Alkohaif (University of Detroit Mercy), Caela Fedraw (University of Detroit Mercy), Philopateer Hanein (University of Detroit Mercy), Dennis Kim (University of Detroit Mercy), Ahed Anbari (University of Detroit Mercy), Vishnu Ghantasala (University of Detroit Mercy), Mara Livezey (University of Detroit Mercy)

3,3-bis(4-hydroxyphenyl)-7-methyl-1,3,dihydro-2H-indol-2-one (BHPI) is a biomodulator of Estrogen Receptor alpha (ERα) that targets ERα positive cancer cells by activating the unfolded protein response (UPR). BHPI induces strong and sustained activation of this pathway, eventually leading to necrotic cell death. While much is known about how BHPI triggers the UPR leading to necrotic cell death, it is not known how BHPI binds to its putative molecular target, ERα. In an effort to identify the binding site of BHPI on ERα, molecular docking studies in AutoDock Vina were utilized. This work uncovered a novel binding site that is not targeted by classical ligands, such as estrogen and tamoxifen.

Support or Funding Information

This work was supported by the National Institutes of Health Common Fund and Office of Scientific Workforce Diversity under three linked awards RL5GM118981, TL4GM118983, and 1UL1GM118982 administered by the National Institute of General Medical Sciences and through a University of Detroit Mercy Faculty Research Award.

lt;pgt;This work was supported by the National Institutes of Health Common Fund and Office of Scientific Workforce Diversity under three linked awards RL5GM118981, TL4GM118983, and 1UL1GM118982 administered by the National Institute of General Medical Sciences and through a University of Detroit Mercy Faculty Research Award.lt;/pgt;