Assessing the Environmental Risks of Sulfonylurea Pollutants: Insights into the Risk Priority and Structure-Toxicity Relationships Explorations DOI

Zhi-Cong He,

Tao Zhang,

Xin-Fang Lu

et al.

Published: Jan. 1, 2024

Language: Английский

Leveraging AlphaFold Models to Predict Androgenic Effects of Endocrine-Disrupting Chemicals Through Zebrafish Androgen Receptor Analysis DOI
Md. Adnan Karim, Chang Gyun Park, Hyunki Cho

et al.

Toxicology Mechanisms and Methods, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 19

Published: March 10, 2025

The androgen receptor (AR) activation by androgens is vital for tissue development, sexual differentiation, and reproductive attributes in zebrafish (Danio rerio). However, our understanding of the molecular mechanisms behind their remains limited. In this study, we employed both ab initio (AlphaFold) homology (SWISS-MODEL) structure models ligand-binding domain (zAR-LBD) to explore binding specificity, affinity, interactions endogenous hormones (testosterone (T), 11-ketotestosterone (11-KT), dihydrotestosterone (DHT)) a computational simulation. Molecular docking analysis showed that structures formed same similar patterns energy with androgens. Dynamics (MD) simulation revealed hydrogen bond occupancy aligned vitro findings related androgenic effect. When comparing complexes modeled SWISS-MODEL AlphaFold, significant differences were observed root mean square deviation (RMSD) fluctuations (RMSF). AlphaFold also exhibited clear separation between ligands principal component analysis. Further correlation silico features EC50 values identified MMPBSA energies as most contributors ligand-specific variance (p < 0.05). Overall, integrative approach offers insights into underlying AR activity.

Language: Английский

Citations

1
Exploring the neurotoxicity of chiral dinotefuran towards nicotinic acetylcholine receptors: Enantioselective insights into species selectivity DOI

Zhi-Cong He,

Tao Zhang, Wei Peng

et al.

Journal of Hazardous Materials, Journal Year: 2024, Volume and Issue: 469, P. 134020 - 134020

Published: March 13, 2024

Language: Английский

Citations

6
Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationships DOI Creative Commons

Zhi-Cong He,

Tao Zhang,

Xin-Fang Lu

et al.

Ecotoxicology and Environmental Safety, Journal Year: 2025, Volume and Issue: 292, P. 117973 - 117973

Published: Feb. 27, 2025

Language: Английский

Citations

0
Adsorption of ethyl-4-hydroxybenzoate and poly(sodium 4-styrenesulfonate) on activated carbons from Hermetia illucens pupal casings: Characterization and regeneration DOI
Aleksandra Bazan-Woźniak, Davor Kovačević, Agnieszka Nosal‐Wiercińska

et al.

Measurement, Journal Year: 2025, Volume and Issue: unknown, P. 117367 - 117367

Published: March 1, 2025

Language: Английский

Citations

0
A bentonite/ZIF-8 derived ZnO photocatalyst for the effective elimination of a mixture of endocrine disruptors under simulated solar light: estrogenicity mitigation DOI
Pedro César Quero-Jiménez, Aracely Hernández‐Ramírez, Giselle Gomes

et al.

Dalton Transactions, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The hybrid bentonite/ZnO composites based on the metal-organic framework (MOF) ZIF-8 were synthesized by a microwave method using 2-methylimidazole and zinc nitrate, incorporating natural bentonite (5, 15, 25 wt%) followed thermal treatment at 550 °C. as-prepared materials characterized for their crystal structure, morphology, composition, surface chemical states, textural optical properties. photocatalytic activity of ZnO/bentonite was evaluated in degradation mixture solution endocrine disruptors (EDCs) (bisphenol A, propylparaben, 17α-ethinylestradiol, 5 mg L-1 each) pH = 7 under simulated solar light. material characterization showed that into ZnO increased specific area, facilitated formation oxygen vacancies, decreased recombination rate e-/h+ pairs compared to ZnO. revealed 15 wt%/ZIF-8 derived composite enhanced ZnO, allowing total 61.26% mineralization EDC 240 min. Furthermore, effluent decrease estrogenic end process, with no by-products formed present activity. bentonite/ZIF-8 is proposed as an alternative ZnO-based catalyst effectively removes compounds from aqueous media.

Language: Английский

Citations

0
Assessing the Environmental Risks of Sulfonylurea Pollutants: Insights into the Risk Priority Ranking and Structure-Toxicity Relationships Explorations DOI

Wei Peng,

Zhi-Cong He,

Tao Zhang

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

0
Discovery of acetohydroxyacid synthase inhibitors as anti-tuberculosis lead compounds from natural products DOI

Yanhong Niu,

Zhili Wu,

Qianfang Hu

et al.

Bioorganic & Medicinal Chemistry, Journal Year: 2024, Volume and Issue: 118, P. 118041 - 118041

Published: Dec. 11, 2024

Language: Английский

Citations

0
Editorial Note: Strategic engineering and functional mechanism elucidation of advanced materials in adsorption and catalysis for detoxification of contaminated water matrices DOI
Eric D. van Hullebusch, Selvaraju Narayanasamy,

Padmanaban Velayudhaperumal Chellam

et al.

Environmental Research, Journal Year: 2024, Volume and Issue: 267, P. 120575 - 120575

Published: Dec. 11, 2024

Language: Английский

Citations

0
Assessing the Environmental Risks of Sulfonylurea Pollutants: Insights into the Risk Priority and Structure-Toxicity Relationships Explorations DOI

Zhi-Cong He,

Tao Zhang,

Xin-Fang Lu

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

0