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

и другие.

Molecules, Год журнала: 2024, Номер 29(14), С. 3256 - 3256

Опубликована: Июль 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.

Язык: Английский

Nocardioides: “Specialists” for Hard-to-Degrade Pollutants in the Environment DOI Creative Commons

Yecheng Ma,

Jinxiu Wang, Yang Liu

и другие.

Molecules, Год журнала: 2023, Номер 28(21), С. 7433 - 7433

Опубликована: Ноя. 5, 2023

Nocardioides, a genus belonging to Actinomycetes, can endure various low-nutrient conditions. It degrade pollutants using multiple organic materials such as carbon and nitrogen sources. The characteristics applications of Nocardioides are described in detail this review, with emphasis on the degradation several hard-to-degrade by including aromatic compounds, hydrocarbons, haloalkanes, heterocycles, polymeric polyesters. has unique advantages when it comes pollutants. Compared other strains, significantly higher rate requires less time break down substances. This review be theoretical basis for developing microbial agent significant commercial application potential.

Язык: Английский

Процитировано

60
Spatiotemporal occurrence, distribution, and risk of steroid hormones along the coast of Guangdong, China DOI Creative Commons

Xing Zhao,

Yuechao Jiang,

Hanqiang Deng

и другие.

Frontiers in Marine Science, Год журнала: 2025, Номер 12

Опубликована: Фев. 3, 2025

Introduction Steroid hormones are widely present in the environment and pose potential risks to organisms. Previous studies of steroid have predominantly focused on terrestrial environments, with few conducted marine environments. Methods In this study, we analyzed occurrence 44 seawater, sediment, organisms collected from coast Guangdong, China. Results Total concentration ranged 0.11 30.15 ng/L ND 8.58 ng/g (dw) sediments, 80.52 (ww) The highest average concentrations detected were progestins, estrogens, glucocorticoids, respectively. hormone seawater significantly higher during dry season than rainy season. Guanghai Bay, Pearl River Estuary, Daya Zhelin Bay those other bays. Discussion Negative correlations observed between salinity, indicating a continental input. Risk assessment results indicated that 17α-ethinylestradiol posed high risks. Nevertheless, consumption seafood does not significant health risk humans. To best our knowledge, is first study concurrently analyze androgens, estrogens water, diverse

Язык: Английский

Процитировано

0
Contamination, multimedia partitioning, and priority list of steroids and their metabolites in coastal regions of the Greater Bay Area, China DOI

Quan Zhou,

Shan Liu, Yuan Liu

и другие.

Process Safety and Environmental Protection, Год журнала: 2025, Номер 197, С. 106973 - 106973

Опубликована: Март 3, 2025

Язык: Английский

Процитировано

0
Progestin Pollution in Surface Waters of a Major Southwestern European Estuary: The Douro River Estuary (Iberian Peninsula) DOI Creative Commons
F.De C. Da Silva, Rodrigo F. Alves, Eduardo Rocha

и другие.

Toxics, Год журнала: 2025, Номер 13(3), С. 225 - 225

Опубликована: Март 19, 2025

The concentrations and spreading of eight synthetic two natural progestins (PGs) were investigated in surface waters from ten sites at the Douro River Estuary. Samples filtrated subjected to solid-phase extraction (SPE) isolate concentrate target PGs. extracts cleaned by silica cartridges analyzed LC-MS/MS. finding biologically relevant amounts gonanes (22.3 ± 2.7 ng/L), progesterone derivatives (12.2 0.5 drospirenone (4.1 0.8 PGs (9.4 0.9 ng/L) support possibility these compounds acting as endocrine disruptors. Despite absence significant differences amongst sampling seasons, principal component analysis (PCA) linear discriminant (LDA) approaches reveal that spring summer have different patterns PG distribution compared autumn winter. assessment risk coefficients (RQs) potential fish blood sustains all tested pose a local biota (RQs > 1). Additionally, three progestins—norethindrone, norethindrone acetate, medroxyprogesterone acetate—should reach human-equivalent therapeutic levels plasma. Overall, current data show PGs’ presence impacts one most important estuaries Iberian Peninsula.

Язык: Английский

Процитировано

0
Spatiotemporal distribution and priority assessment of steroids in the estuarine environment: Implications for environmental risk management DOI

Ru Xu,

Nian-Nian Wu,

Shan Liu

и другие.

Marine Pollution Bulletin, Год журнала: 2025, Номер 216, С. 117980 - 117980

Опубликована: Апрель 18, 2025

Язык: Английский

Процитировано

0
Occurrences, source apportionment, and potential risks of 55 progestins in surface water of the Yellow River Delta, China DOI

Xiaoyan Shen,

Qudi Zhang,

Qingyue Xiang

и другие.

Journal of Hazardous Materials, Год журнала: 2024, Номер 480, С. 136098 - 136098

Опубликована: Окт. 9, 2024

Язык: Английский

Процитировано

3
Summary recommendations on “Analytical methods for substances in the Watch List under the Water Framework Directive” DOI
Robert Loos, Silwan Daouk, Dimitar Marinov

и другие.

The Science of The Total Environment, Год журнала: 2023, Номер 912, С. 168707 - 168707

Опубликована: Ноя. 20, 2023

Язык: Английский

Процитировано

7
Occurrence, Bioaccumulation, and Potential Risks of Steroid Hormones in Freshwater Aquaculture Ponds in South China DOI Open Access
Shuangshuang Liu, Yafang Li,

Jiajia Ning

и другие.

Water, Год журнала: 2024, Номер 16(20), С. 2872 - 2872

Опубликована: Окт. 10, 2024

Steroid hormones, recognized as emerging environmental contaminants, have garnered increasing attention in recent years. The present work studied the distribution characteristics environment, bioaccumulation aquatic products, and associated health risks of typical steroid hormones from commercial freshwater aquaculture farms operating under different modes (monoculture polyculture). Totals 9 14 were detected water sediment samples, with concentrations ranging 0.66 ± 0.17 ng/L to 40.5 5.08 0.36 0.08 ng/g 123 19.9 ng/g, respectively. Hazard index (HI) calculations indicated that all sampling locations identified medium or high risk for both matrices. Nineteen steroids at least one type tissue, bile, plasma, muscle, liver, gill <LOQ 52.6 4.82 ng/L, 41.9 4.80 0.07 321 19.1 1140 107 0.03 1450 239 Furthermore, four synthetic exhibited significant across various tissues, such MLA bile 5α-DHP (BAF > 5000 L/kg). Notably, despite low estimated daily intakes (EDIs) (0.43–6.43 ng/day/person 18.7 ng/day/person) hazard quotients (HQs) (below 4.188 × 10−7), factors (BAFs) underscore necessity stringent regulatory measures by local governments. Additionally, a comparison EDI results fish species revealed hormone-related humans are influenced mode. This study consumption poly-cultured (e.g., bighead carp) may pose greater steroid-related risk, compared mono-cultured fish.

Язык: Английский

Процитировано

2
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

и другие.

Molecules, Год журнала: 2024, Номер 29(14), С. 3256 - 3256

Опубликована: Июль 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.

Язык: Английский

Процитировано

0