S6: Differential Estrogen Receptor Binding of PFOS and PFOA Substances

Differential Estrogen Receptor Binding of PFOS and PFOA Substances: A Species Comparison Based on Computational Approaches

Differential Estrogen Receptor Binding of PFOS and PFOA Substances: A Species Comparison Based on Computational Approaches, OpenTox Asia 2017
PRESENTING AUTHOR: 

Chunyan Zhao 

INSTITUTION / COMPANY : 

Lanzhou University, Lanzhou, China

POSITION: 

Professor 

ABSTRACT CONTENT / DETAILS: 

Perfluorooctane sulfonate (PFOS) and perfluorooctanoic acid (PFOA) substances have been reported to have disruption effects on estrogen system by interacting with estrogen receptors. Results from several studies suggest that PFOS and PFOA compounds may exhibit differential binding preferences and relative binding affinities for receptors from different species. However, the structural basis of the species-specific mechanisms is still not well understood. Computational approaches were applied to probe structural characterization on the interaction between ten POFAs/PFOSs and estrogen receptors of human, rat and rainbow trout. The results presented species-specific binding modes, which were dominated by hydrogen-bond interactions in the binding pockets, and, especially, by the movement of helix 12. In the absence of structural data for the interference between PFOS/PFOA and estrogen receptor in different species, this cross species comparison provides valuable insights into potentially important features that may play critical roles in the toxicological evaluation of PFOS/PFOA.