Year: 2026
Type: article
Abstract: PFAS (per- and poly- fluoroalkyl substances) and precursor compounds interact at the molecular level and affect aquatic organisms. Here, we summarize the molecular effects of PFAS on aquatic organisms and use molecular dynamics modeling to extend current understanding of PFAS-protein interactions. Toxicodynamic studies shed light on mechanistic approaches, yet gaps remain in understanding molecular binding affinity alterations in many proteins under PFAS exposure. We observed PFAS triggering tissue-specific responses, especially affecting sex hormone regulation in fish and other vertebrates, as well as organic anion transport, oxidative stress, and lipid metabolism. Proteins for modeling, based on frequency of EPA ECOTOX knowledgebase, represent important pathways across species and included cytochrome p450s enzymes (CYP) such as CYP1A1 and CYP17A1 and catalase, covering xenobiotic metabolism, steroid hormone synthesis, and reactive oxygen species protection pathways. Molecular binding and docking simulations of conserved proteins known to be affected by PFAS may help inform cross species analysis and shift the focus of species-level effects to evolutionary contexts and pressures that contaminants may exert on an ecosystem.
Language: English
Subfield: Environmental Chemistry
Field: Environmental Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7220786762