ArticleArchives of toxicology2024
In silico prediction of the interaction of legacy and novel per- and poly-fluoroalkyl substances (PFAS) with selected human transporters and of their possible accumulation in the human body.
Article in Archives of toxicology, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Urine-to-Blood Partitioning of Per- and Polyfluoroalkyl Substances in Human Biomonitoring: Implications for Environmental Exposure Analysis and Bioaccumulation Assessment.Molecules (Basel, Switzerland) · 2026Review
- New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS).Chemical research in toxicology · 2026Article
- Use of Computational Models to Investigate Human Targets of Small Ubiquitous Molecules.Chembiochem : a European journal of chemical biology · 2026Article
- Multiscale Computational Enzymology of CYP450 Biotransformation of Organic Halogenated Pollutants: Methods and Environmental Perspectives.ACS omega · 2026Review
- Prenatal PFAS exposure and offspring health: evidence review and implications for intergenerational risk assessment.Frontiers in public health · 2026Review
- Structural and Biophysical Basis for PFAS Binding by Human Sterol Carrier Protein-2.bioRxiv : the preprint server for biology · 2025Article
- Assessing AlphaFold 3 for Per- and Polyfluoroalkyl Substances Docking in Protein Structures.Environmental science & technology · 2025Article
- A Comprehensive Environmental and Molecular Strategy for the Evaluation of Fluroxypyr and Nature-Derived Compounds.International journal of molecular sciences · 2025Article
- Article
- Broad PFAS Binding with Fatty Acid Binding Protein 4 Is Enabled by Variable Binding Modes.JACS Au · 2025Article
- Integrated computational analysis of molecular mechanisms underlying perfluorooctane sulfonic acid induced thyroid toxicity.Scientific reports · 2025Article
Corrections and comments
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Per- and poly-fluorinated compounds constitute a wide group of fluorocarbon chemicals with widespread industrial applications, ranging from non-stick coating in cookware to water surfactants, from fire-fighting foams to water-repellent coatings on textiles. Presently, over 12,000 PFAS are known worldwide. In recent years, extensive research has focused on investigating the biological effects of these molecules on various organisms, including humans. Here, we conducted in silico simulations to examine the potential binding of a representative selection of PFAS to various human proteins known to be involved in chemical transportation and accumulation processes. Specifically, we targeted human serum albumin (HSA), transthyretin (TTR), thyroxine binding protein (TBG), fatty acid binding proteins (FABPs), organic anion transporters (OATs), aiming to assess the potential for bioaccumulation. Molecular docking simulations were employed for this purpose, supplemented by molecular dynamics (MD) simulations to account for protein flexibility, when necessary. Our findings indicate that so-called "legacy PFAS" such as PFOA or PFOS exhibit a higher propensity for interaction with the analysed human protein targets compared to newly formulated PFAS, characterised by higher branching and hydrophilicity, and possibly a higher accumulation in the human body.
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