Insight into the Binding Interaction between PEDCs and hERRγ Utilizing Molecular Docking and Molecular Dynamics Simulations DOI Creative Commons

Fanqiang Bu,

Lin Chen, Ying Sun

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(14), P. 3256 - 3256

Published: July 10, 2024

Phenolic environmental endocrine-disrupting chemicals (PEDCs) are persistent EDCs that widely found in food packaging materials and media seriously threaten human health ecological security. Human estrogen-related receptor γ (hERRγ) has been proposed as a mediator for the low-dose effects of many PEDCs; however, atomic-level descriptions dynamical structural features interactions hERRγ PEDCs still unclarified. Herein, how three PEDCs, 4-(1-methylpropyl)phenol (4-sec-butylphenol), 5,6,7,8-tetrahydro-2-naphthol (tetrahydro-2-napthol), 2,2-bis(4-hydroxy-3,5-dimethoxyphenyl)propane (BP(2,2)(Me)), interact with to produce its estrogenic disruption was studied. Molecular docking multiple molecular dynamics (MD) simulations were first conducted distinguish detailed interaction pattern PEDCs. These binding structures revealed residues around Leu271, Leu309, Leu345, Phe435 important when Furthermore, energies also characterized using mechanics/Poisson Boltzmann surface area (MM-PBSA) solvated energy (SIE) methods, results showed CH-π, π-π, hydrogen bonds major contributors these What is striking methoxide groups BP(2,2)(Me), hydrophobic groups, can help reduce hERRγ. provide guidance further understanding influence on problems.

Language: Английский

The association between endocrine disrupting chemicals and nonalcoholic fatty liver disease: A systematic review and meta-analysis DOI Creative Commons
Kai Pan, Jie Xu,

Yuzhu Xu

et al.

Pharmacological Research, Journal Year: 2024, Volume and Issue: 205, P. 107251 - 107251

Published: June 12, 2024

Nonalcoholic fatty liver disease (NAFLD) is one of the leading causes chronic worldwide. Epidemiological studies have reported that exposure population to environmental endocrine-disrupting chemicals (EDCs) associated with NAFLD. However, EDCs are different types, and there inconsistencies in relevant evidence descriptions, which not been systematically summarized so far. Therefore, this study aimed determine association between Three databases, including PubMed, Web science, Embase were searched, 27 articles included study. Methodological quality, heterogeneity, publication bias assessed using Newcastle-Ottawa scale, I

Language: Английский

Citations

5
Microplastics and Nanoplastics as Environmental Contaminants of Emerging Concern: Potential Hazards for Human Health DOI Open Access
Rita Khanna, Abhilash P. Chandra,

Shaundeep Sen

et al.

Sustainability, Journal Year: 2024, Volume and Issue: 16(19), P. 8704 - 8704

Published: Oct. 9, 2024

With nearly 40% of the total plastics produced being used for packaging, up to five trillion plastic bags are consumed in world annually. The inadequate disposal waste and its persistence has become a serious challenge/risk environment, health, well-being living creatures, including humans. natural degradation is extremely slow; large pieces may break down into microplastics (MPs) (1 μm–5 mm) or nanoplastics (NPs) (<1000 nm) after protracted physical, chemical, and/or biological degradations. A brief overview transport micro- aquatic, terrestrial, atmospheric environments presented. Details provided on exposure routes these materials their entry humans other biota through ingestion, inhalation, dermal contact. greatest concern cumulative impact heterogeneous secondary MPs NPs planetary human health. Inhaled have been shown affect upper respiratory tract, lower alveoli; prolonged can lead chronic inflammatory changes systemic disease. These also autoimmune diseases health conditions, atherosclerosis malignancy. Sustainable mitigation strategies reduce MPs/NPs include source reduction, material substitution, filtration purification, transformation value-added materials, technological innovations, etc. Multidisciplinary collaborations across fields medicine, public environmental science, economics, policy required help limit detrimental effects widespread environment.

Language: Английский

Citations

4
A comprehensive review of medicinal plants and their beneficial roles in alleviating bisphenol A–induced organ toxicity DOI Creative Commons

Shabnam Dolatabadi,

Sara Rahimzadeh Oskuei,

Soghra Mehri

et al.

Naunyn-Schmiedeberg s Archives of Pharmacology, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 11, 2025

Language: Английский

Citations

0
Exposure of Bisphenols (BPA, BPB and BPC) in HepG2 Cells Results in Lysosomal Dysfunction and Lipid Accumulation DOI

Kiran Gill,

Eshika Bindal,

Parul Garg

et al.

Cell Biology International, Journal Year: 2025, Volume and Issue: unknown

Published: March 18, 2025

ABSTRACT Nonalcoholic fatty liver disease poses a significant public health concern, as do the issues surrounding plastic usage. The bisphenols are reported to cause fat accumulation in liver. However, literature is scanty about effect of on lysosomes or lysosomal functions. We predicted interaction with proteins available online databases using silico tools. Molecular docking revealed that chosen Bisphenols interact critical including lipid hydrolyzing enzymes. Following exposure BPA, BPB and BPC HepG2 cells functions were evaluated. Exposure results intracellular under experimental conditions like BPA. All three disturb homeostasis perhaps by different mechanisms. Overall our suggest can also disturbing homeostasis.

Language: Английский

Citations

0
Biological Functions and Potential Therapeutic Significance of O-GlcNAcylation in Hepatic Cellular Stress and Liver Diseases DOI Creative Commons

Zun Mao,

Junpeng Mu,

Zhixiang Gao

et al.

Cells, Journal Year: 2024, Volume and Issue: 13(10), P. 805 - 805

Published: May 9, 2024

O-linked-β-D-N-acetylglucosamine (O-GlcNAc) glycosylation (O-GlcNAcylation), which is dynamically regulated by O-GlcNAc transferase (OGT) and O-GlcNAcase (OGA), a post-translational modification involved in multiple cellular processes. O-GlcNAcylation of proteins can regulate their biological functions via crosstalk with other modifications, such as phosphorylation, ubiquitination, acetylation, methylation. Liver diseases are major cause death worldwide; yet, key pathological features the disease, inflammation, fibrosis, steatosis, tumorigenesis, not fully understood. The dysregulation has been shown to be some severe hepatic stress, viral hepatitis, liver nonalcoholic fatty acid disease (NAFLD), malignant progression, drug resistance hepatocellular carcinoma (HCC) through molecular signaling pathways. Here, we summarize emerging link between processes provide information about development therapeutic strategies for diseases.

Language: Английский

Citations

2
Insights into the accumulation and hepatobiliary transport of bisphenols (BPs) in liver and bile DOI
Jie Ding, Ying Liu, Yanjie Li

et al.

Environmental Research, Journal Year: 2024, Volume and Issue: 263, P. 120251 - 120251

Published: Oct. 30, 2024

Language: Английский

Citations

1
Bisphenol S exposure promoted stemness of triple-negative breast cancer cells via regulating Gli1-mediated Sonic hedgehog pathway DOI
Kefan Yi, W Chen, Xu Zhou

et al.

Environmental Research, Journal Year: 2024, Volume and Issue: 264, P. 120293 - 120293

Published: Nov. 4, 2024

Language: Английский

Citations

1
Insight into the Binding Interaction between PEDCs and hERRγ Utilizing Molecular Docking and Molecular Dynamics Simulations DOI Creative Commons

Fanqiang Bu,

Lin Chen, Ying Sun

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(14), P. 3256 - 3256

Published: July 10, 2024

Phenolic environmental endocrine-disrupting chemicals (PEDCs) are persistent EDCs that widely found in food packaging materials and media seriously threaten human health ecological security. Human estrogen-related receptor γ (hERRγ) has been proposed as a mediator for the low-dose effects of many PEDCs; however, atomic-level descriptions dynamical structural features interactions hERRγ PEDCs still unclarified. Herein, how three PEDCs, 4-(1-methylpropyl)phenol (4-sec-butylphenol), 5,6,7,8-tetrahydro-2-naphthol (tetrahydro-2-napthol), 2,2-bis(4-hydroxy-3,5-dimethoxyphenyl)propane (BP(2,2)(Me)), interact with to produce its estrogenic disruption was studied. Molecular docking multiple molecular dynamics (MD) simulations were first conducted distinguish detailed interaction pattern PEDCs. These binding structures revealed residues around Leu271, Leu309, Leu345, Phe435 important when Furthermore, energies also characterized using mechanics/Poisson Boltzmann surface area (MM-PBSA) solvated energy (SIE) methods, results showed CH-π, π-π, hydrogen bonds major contributors these What is striking methoxide groups BP(2,2)(Me), hydrophobic groups, can help reduce hERRγ. provide guidance further understanding influence on problems.

Language: Английский

Citations

0