Integrated computational analysis of molecular mechanisms underlying perfluorooctane sulfonic acid induced thyroid toxicity

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Март 6, 2025

Perfluorooctane sulfonic acid (PFOS), a persistent organic pollutant, significantly disrupts thyroid function. This study presented an integrated computational approach, combining network toxicology, molecular docking, and dynamics simulations to systematically elucidate the mechanisms underlying PFOS induced toxicity. Through analysis of Comparative Toxicogenomics Database (CTD), GeneCards, Online Mendelian Inheritance in Man (OMIM) databases, we identified 205 potential toxicity-related targets. Protein-protein interaction revealed 34 hub targets, with TP53, JUN, ESR1, AKT1, CTNNB1 emerging as central nodes toxicity network. Functional enrichment demonstrated significant PPAR signaling pathway, fatty metabolism, AGE-RAGE AMPK indicating that influences function through multiple pathways. Molecular docking studies showed forms stable complexes core target proteins, binding energies ranging from - 4.9 -9.7 kcal/mol. further validated structural stability these complexes, PFOS-AKT1 PFOS-TP53 exhibiting highest conformational stability. multi-target multi-pathway characteristics PFOS-induced toxicity, providing novel insights into its toxicological mechanisms.

Язык: Английский

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Synergistic effect of horizontal transfer of antibiotic resistance genes between bacteria exposed to microplastics and per/polyfluoroalkyl substances: an explanation from theoretical methods

Journal of Hazardous Materials, Год журнала: 2025, Номер unknown, С. 138208 - 138208

Опубликована: Апрель 1, 2025

Язык: Английский

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Potential of Molecular Catalysts with Electron-Rich Transition Metal Centers for Addressing Long-Standing Chemistry Enigmas

The Journal of Physical Chemistry A, Год журнала: 2024, Номер 128(22), С. 4401 - 4411

Опубликована: Май 27, 2024

Molecular complexes with electron-rich metal centers are highlighted as potential catalysts for the following five important chemical transformations: selective conversion of methane to methanol, capture and utilization carbon dioxide, fixation molecular nitrogen, water splitting, recycling perfluorochemicals. Our initial focus lies on negatively charged ligands that can stabilize anionic atoms. Catalysts atoms (CERMAs) sustain catalytic cycles a "ping-pong" mechanism, where one or more electrons transferred from center substrate back. The donated activate bonds by populating its antibonding orbitals. At last step cycle, return product interacts only weakly formed anion, which enables solvent molecules remove fast cycle prevent subsequent unfavorable reactions. This process resembles electrocatalysis, but serves both an anode cathode (molecular electrocatalysis). We also analyze usage CERMAs base Frustrated Lewis pairs proposing new type bimetallic catalysts. Featured Article aspires initiate systematic experimental theoretical studies their reactivity, has probably been underestimated in literature.

Язык: Английский

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Interaction of Per- and Polyfluoroalkyl Substances with Estrogen Receptors in Rainbow Trout (Oncorhynchus mykiss): An In Silico Investigation

Environmental Science & Technology, Год журнала: 2024, Номер 58(36), С. 15960 - 15970

Опубликована: Авг. 29, 2024

Fresh water sources, including lakes, such as the Great Lakes, are some of most important ecosystems in world. Despite importance these there is increasing concern about presence per- and polyfluoroalkyl substances (PFAS)─among prevalent contaminants our time─due to ability PFAS bioaccumulate persist environment, well its linkages detrimental human animal health effects. In this study, exposure on rainbow trout (Oncorhynchus mykiss) examined at molecular level, focusing impact binding alpha (α) beta (β) estrogen receptors (ERs) using dynamics simulations, free energy calculations, structural analysis. ERs involved fundamental physiological processes, reproductive system development, muscle regeneration, immunity. This study shows that binds both α β receptors, albeit via different modes, due a modification an amino acid site result reorientation residues pocket. As ER overactivation can occur through environmental toxins pollutants, provides insights into influence types protein function.

Язык: Английский

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Perfluoroalkyl Substances and Metabolic Syndrome: A Cross-Sectional Study Using Data from the US National Health and Nutrition Examination Survey

Heliyon, Год журнала: 2024, Номер 10(17), С. e36894 - e36894

Опубликована: Авг. 24, 2024

Epidemiological studies linking metabolic syndrome (MetS) and exposure to perfluoroalkyl substances (PFASs) are limited, the observations gleaned thus far inconclusive. The study was performed explore association of serum PFASs both singly in a mixed manner with MetS, meanwhile examine whether this mediated by albumin US national population.

Язык: Английский

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Per- and Polyfluoroalkyl (PFAS) Disruption of Thyroid Hormone Synthesis

ACS Omega, Год журнала: 2024, Номер unknown

Опубликована: Сен. 10, 2024

Per- and polyfluoroalkyl substances (PFAS) are a group of environmental pollutants that have been linked to variety health problems in humans, including the disruption thyroid functions. Herein, for first time, impact PFAS on hormone synthesis is shown. Mid- long-chain by changing local hydrogen bond network as well required orientation hormonogenic residues, stopping production thyroxine (T4). Furthermore, toxic effects sulfonic more prominent than those carboxylic PFAS, highlighting exposure these specific compounds can pose greater homeostasis.

Язык: Английский

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PFAS (per- and polyfluorinated alkyl substances) as EDCs (endocrine-disrupting chemicals) - Identification of compounds with high potential to bind to selected terpenoids NHRs (nuclear hormone receptors)

Chemosphere, Год журнала: 2024, Номер 370, С. 143967 - 143967

Опубликована: Дек. 20, 2024

Язык: Английский

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