Jiawen Yang, Lin Chen, Xu Huang, Bing Zhao, Ruige Wang

Binding interactions of EDCs to human estrogen‐related receptor gamma deciphered by multiple molecular dynamics and energy calculations

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics

AbstractDichloro‐diphenyl‐trichloroethane (DDT) analogs, classified as environmental endocrine disrupting compounds (EDCs), have been extensively employed as potent insecticides that can cause endocrine system disruption. However, the precise dynamic structural characteristics and interactions between human estrogen‐related receptor gamma (hERRγ) and DDT analogs are not yet fully understood. In this study, we comprehensively investigate the impact of these EDCs (DDT, dichloro‐diphenyl‐dichloroethane (DDD), 2,2‐bis(4‐chlorophenyl)ethanol (DDOH), O,P′‐DDT (2,4′‐DDT), 4,4′‐dichlorobenzophenone (DCBP), and 4‐hydrotamoxifen (4‐OHT) on the structural changes of hERRγ and their interaction mechanisms by employing multiple molecular dynamics (MD) simulations coupled with MM‐PBSA and SIE approaches. The consequence manifested that overall structures of these six complexes did not transform markedly, but these compounds can affect the local hERRγ structure, leading to essential changes in interactions with pivotal residues nearby L268, V313, L309, Y326, and F435. And van der Waals interactions are the key to how these EDCs interact with hERRγ. These outcomes contribute to our comprehension the risks of DDT analogues to human health.

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