The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations

• DOI: 10.1371/journal.pone.0120330
• Publication Date: 2015-03-23T19:07:16Z
• Authors: Lanlan Li; Qianqian Wang; Yan Zhang; Yuzhen Niu; Xiaojun Yao; Huanxiang Liu
• Keywords: Endocrine disruptor

Bisphenol A (BPA) can interact with nuclear receptors and affect the normal function of in very low doses, which causes BPA to be one most controversial endocrine disruptors. However, detailed molecular mechanism about how interferes is still undiscovered. Herein, dynamics simulations were performed explore interaction between three typical receptors, including hERα, hERRγ hPPARγ. The simulation results calculated binding free energies indicate that bind these receptors. affinities slightly lower than E2 proved process was mainly driven by direct hydrogen bond hydrophobic interactions. In addition, structural analysis suggested could mimicking action natural hormone keeping active conformations. present work provided evidence recognize as an disruptor would important guidance for seeking safer substitutions BPA.