Bisphenol A (BPA) and bisphenol B (BPB) are widely used in the production of plastics, and their potential adverse health effects, particularly on endocrine disruption and metabolic health, have raised concern. Peroxisome proliferator-activated receptor gamma (PPARγ) plays a pivotal role in metabolic regulation and adipogenesis, making it a target of interest in understanding the development of obesity and associated health impacts. In this study, we employ X-ray crystallography and molecular dynamics (MD) simulations to study the interaction of PPARγ with BPA and BPB. Crystallographic structures reveal the binding of BPA and BPB to the ligand binding domain of PPARγ, next to C285, where binding of partial agonists as well as antagonists and inverse agonists of PPARγ signaling has been previously observed. However, no interaction of BPA and BPB with Y437 in the activation function 2 site is observed, showing that these ligands cannot stabilize the active conformation of helix 12 directly. Furthermore, free energy analyses of the MD simulations revealed that I341 has a large energetic contribution to the BPA and BPB binding modes characterized in this study.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11202036 | PMC |
| http://dx.doi.org/10.3390/biom14060640 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Covalent organic frameworks with nitrogen-rich triazine units and suitable pore size for highly efficient adsorption and sensitive detection of bisphenols in water.
J Chromatogr A
January 2025
State Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources, Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources (Ministry of Education of China), Collaborative Innovation Center for Guangxi Ethnic Medicine, School of Chemistry and Pharmaceutical Sciences, Guangxi Normal University, Guilin 541004, PR China. Electronic address:
Herein, using 1,3,5-triformylphloroglucinol (Tp) and 4,4',4″-(1,3,5-triazine-2,4,6-triyl) tris(1,1'-biphenyl) trianiline (Ttba) as ligands, nitrogen-rich triazine unit-based covalent organic frameworks (COFs) with a suitable pore size, named TpTtba-COFs, were synthesized, and they were employed as adsorbents for the extraction and detection of three bisphenols (BPs)-BP A (BPA), BP B (BPB), and BP S (BPS)-in water. Using 2,4,6-tris(4-aminophenyl)-1,3,5-triazine (Tapt) and 1,3,5-tris(4-aminophenyl)benzene (Tapb) ligands as substitutes for Ttba, nitrogen-rich triazine unit-based COFs with a smaller pore size and nitrogen-poor triazine unit-based COFs, named TpTapt-COFs and TpTapb-COFs, respectively, were also prepared for comparison. The adsorption performances of the three COF adsorbents with regard to the three BPs were tested.
View Article and Find Full Text PDFUrinary concentrations of eighteen environmental phenols and the associations with feeding pattern in infants in the first 6 months of life.
Chemosphere
February 2025
Ministry of Education and Shanghai Key Laboratory of Children's Environmental Health, Xinhua Hospital, Shanghai Jiao Tong University School of Medicine, Shanghai, China. Electronic address:
Environmental phenols are a group of typical endocrine disruptors, and widely detectable in human breast milk and infant formulas. However, exposures data are scarce in early infancy, a particularly sensitive period to environmental pollutants exposures. We aimed to prospectively assess urinary concentrations of eighteen environmental phenols in infants from birth to 6 months of age and their associations with feeding patterns (breastfeeding, formula and mixed-feeding).
View Article and Find Full Text PDFBisphenol B Exposure Promotes Melanoma Progression via Dysregulation of Lipid Metabolism in C57BL/6J Mice.
Environ Toxicol
November 2024
School of Environmental and Biological Engineering, Nanjing University of Science & Technology, Nanjing, China.
The increasing incidence of cancer underscore the necessity of investigating contributors such as endocrine-disrupting chemicals (EDCs), including bisphenol A (BPA). Although BPA's risks are well-documented, comprehensive studies on its substitutes, such as bisphenol B (BPB), are limited. Dysregulated lipid metabolism is a hallmark of cancer progression.
View Article and Find Full Text PDFHarnessing the resolution power of two-dimensional liquid chromatography (2D-LC) for the screening of bisphenol contaminants in canned food items.
J Chromatogr A
December 2024
Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia B3H 3C3, Canada. Electronic address:
Overlapping peaks can be difficult to avoid in 1D-LC, which make the identification and quantification of compounds ambiguous, especially if the only available detector is a UV/DAD. To overcome this, a two-dimensional liquid chromatography (2D-LC) method to monitor Bisphenols (BPs), and particularly the chosen analogues BPA, BPB, BPF, BPS, BPZ, and BPAF, in a complex matrix (canned food) was developed and validated. BPs are endocrine disruptors present in the lining of the can, which may leach into the content of canned food.
View Article and Find Full Text PDFComparative study of bisphenols in e-cigarette liquids: Evaluating fabric phase sorptive extraction, ultrasound-assisted membrane extraction, and solid phase extraction techniques.
Talanta
February 2025
Laboratory of Analytical Chemistry, School of Chemistry, Aristotle University of Thessaloniki, GR-54124, Thessaloniki, Greece.
To address the under-researched risk of bisphenols (BPs) in e-cigarette liquids, comprehensive studies have been conducted to propose optimum sample preparation and analysis methods. To determine twelve BPs in refill liquids for e-cigarettes, three sample preparation methods based on distinct operational and working principles were employed. These included fabric phase sorptive extraction (FPSE), ultrasound-assisted solvent extraction of porous membrane-packed samples (UASE-PMS) and solid phase extraction (SPE) utilizing molecularly imprinted polymers (MIPs) technology.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!