Computational simulations uncover enantioselective metabolism of chiral triazole fungicides by human CYP450 enzymes: A case study of tebuconazole

Tebuconazole (TEB), a prominent chiral triazole fungicide, has been extensively utilized for plant pathogen control globally. Despite experimental evidence of TEB metabolism in mammals, the enantioselectivity in the biotransformation of R- and S-TEB enantiomers by specific CYP450s remains elusive. I...

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Bibliographic Details

Published in:	Ecotoxicology and Environmental Safety
Main Authors:	Yewen Chen, Jing Zhang, Jiayu Lu, Huifang Shi, Pengfei Lan, Wei Wang, Guangcai Ma, Xiaoxuan Wei, Xueyu Wang, Haiying Yu
Format:	Article
Language:	English
Published:	Elsevier 2024-10-01
Subjects:	CYP450 enzyme Chiral triazole fungicide Enantioselective metabolism Molecular dynamics Quantum mechanics/molecular mechanics
Online Access:	http://www.sciencedirect.com/science/article/pii/S0147651324009412