Interaction of Per- and Polyfluoroalkyl Substances with Estrogen Receptors in Rainbow Trout (Oncorhynchus mykiss): An In Silico Investigation

• DOI: 10.1021/acs.est.4c03648
• Publication Date: 2024-08-29T12:37:16Z
• Authors: Semiha Kevser Bali; Kyleen Hall; Rana I. Massoud; Nuno M. S. Almeida; Angela K. Wilson
• Keywords: Receptors, Estrogen; Oncorhynchus mykiss; Estrogen Receptor alpha; Animals; Molecular Dynamics Simulation; Water Pollutants, Chemical

Fresh water sources, including lakes, such as the Great Lakes, are some of most important ecosystems in world. Despite importance these there is increasing concern about presence per- and polyfluoroalkyl substances (PFAS)─among prevalent contaminants our time─due to ability PFAS bioaccumulate persist environment, well its linkages detrimental human animal health effects. In this study, exposure on rainbow trout (Oncorhynchus mykiss) examined at molecular level, focusing impact binding alpha (α) beta (β) estrogen receptors (ERs) using dynamics simulations, free energy calculations, structural analysis. ERs involved fundamental physiological processes, reproductive system development, muscle regeneration, immunity. This study shows that binds both α β receptors, albeit via different modes, due a modification an amino acid site result reorientation residues pocket. As ER overactivation can occur through environmental toxins pollutants, provides insights into influence types protein function.