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

Abstract read

In one paragraph

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.

0numbers the graph read from it

0cells of the map it votes in

0citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

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

No grant is acknowledged in the PubMed record.

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

What Socratic holds

Textmetadata

LicenceCC BY-NC

Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.