Cluster model study of the mechanism and origins of enantio- and chemoselectivity in non-heme iron enzyme-catalyzed C-H azidation.

Hang Liu, Xiahe Chen, Hongli Wu, Yuanbin She, Yun-Fang Yang

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Article in RSC advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Hang LiuCollege of Chemical Engineering, Zhejiang University of Technology Hangzhou Zhejiang 310014 China yangyf@zjut.edu.cn happychenxh@zjut.edu.cn.

Xiahe ChenCollege of Chemical Engineering, Zhejiang University of Technology Hangzhou Zhejiang 310014 China yangyf@zjut.edu.cn happychenxh@zjut.edu.cn.

Hongli WuCollege of Chemical Engineering, Zhejiang University of Technology Hangzhou Zhejiang 310014 China yangyf@zjut.edu.cn happychenxh@zjut.edu.cn.

Yuanbin SheCollege of Chemical Engineering, Zhejiang University of Technology Hangzhou Zhejiang 310014 China yangyf@zjut.edu.cn happychenxh@zjut.edu.cn.ORCID https://orcid.org/0000-0002-1007-1852

Yun-Fang YangCollege of Chemical Engineering, Zhejiang University of Technology Hangzhou Zhejiang 310014 China yangyf@zjut.edu.cn happychenxh@zjut.edu.cn.ORCID https://orcid.org/0000-0002-6287-1640

Funding

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6 · The paper itself

Abstract

The mechanisms and enantio- and chemoselectivities of non-heme iron enzyme-catalyzed C-H azidation were investigated using density functional theory (DFT) calculations. A detailed active site cluster model comprising 337 atoms was constructed, incorporating essential features of the first- and second-coordination spheres and substrate-binding pockets. The catalytic cycle involves N-F bond activation, hydrogen atom transfer (HAT), and radical rebound steps. DFT calculations suggest that the observed enantioselectivity arises from steric effects between the substrate and key active-site residues. Additionally, in the non-heme Fe(N

Identifiers

PMID40129633

DOI10.1039/d5ra00632e

PMCPMC11931506

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