Study on the Molecular Mechanism of Interaction Between Perfluoroalkyl Acids and PPAR by Molecular Docking.

ABSTRACT: Per- and polyfluoroalkyl substances (PFASs), as a class of "permanent chemicals" with high environmental persistence and bioaccumulation, have attracted much attention. In this study, we focused on the molecular mechanism of the interaction between perfluoroalkyl acids (PFAAs) and peroxisome proliferator-activated receptor δ (PPARδ). Using molecular docking, binding free energy calculation, and structural analysis, we systematically investigated the binding modes, key amino acid residues, and binding energies of 20 structurally diverse PFAAs with PPARδ. The results showed that the binding energies of PFAAs with PPARδ were significantly affected by the molecular weight, the number of hydrogen bond donors, and the melting point of PFAAs. PFAAs with smaller molecular weights and fewer hydroge

SUBMITTER: Wei R 

PROVIDER: S-EPMC12846299 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature