Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors.

ABSTRACT: Per- and polyfluoroalkyl substances (PFAS) are environmentally persistent organofluorines linked to cancer, organ dysfunction, and other health problems. This study used quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) modeling to examine the binding of PFAS to estrogen receptor alpha (ERα) and beta (ERβ). Molecular docking of 14,591 PFAS compounds was performed, and docking scores were used as a measure of receptor affinity. QSPR models were built for two datasets: the ERα and ERβ top binders (TBs), and a set of commonly exposed (CE) PFAS. These models quantified how chemical descriptors influence binding affinity. Across the models, higher density and electrophilicity indicated positive correlations with affinity, while surface t

SUBMITTER: Mada S 

PROVIDER: S-EPMC12655904 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature