Regioselective oxidation of heterocyclic aromatic hydrocarbons catalyzed by cytochrome P450: A case study of carbazole

Regioselective oxidation of heterocyclic aromatic hydrocarbons catalyzed by cytochrome P450: A case study of carbazole

Recently there are increasing interests in accurately evaluating the health effects of heterocyclic PAHs. However, the activation mechanism and possible metabolites of heterocyclic PAHs catalyzed by human CYP1A1 is still elusive to a great extent. Here, leveraged to high level QM/MM calculations, th...

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Bibliographic Details
Main Authors:	Zexi Hou, Yanwei Li, Mingna Zheng, Xinning Liu, Qingzhu Zhang, Wenxing Wang
Format:	Article
Language:	English
Published:	Elsevier 2023-06-01
Series:	Ecotoxicology and Environmental Safety
Subjects:	Cytochrome P450 enzyme Activation CYP1A1 Metabolism Quantum mechanics/molecular mechanics Density functional theory
Online Access:	http://www.sciencedirect.com/science/article/pii/S0147651323004682

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