Molecular dynamics investigations of regioselectivity of anionic/aromatic substrates by a family of enzymes: a case study of diclofenac binding in CYP2C isoforms-Reference-Cited by-同舟云学术

Molecular dynamics investigations of regioselectivity of anionic/aromatic substrates by a family of enzymes: a case study of diclofenac binding in CYP2C isoforms

Published:2016 Issue:26 Volume:18 Page:17428-17439
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cui Ying-Lu¹²³⁴⁵,Xu Fang¹²³⁴⁵,Wu Rongling¹²³⁴⁵

Affiliation:

1. Center for Computational Biology

2. College of Biological Sciences and Biotechnology

3. Beijing Forestry University

4. Beijing

5. China

Abstract

The present study provides the underlying molecular mechanism for the substrate regioselectivity of CYP2C subfamily enzymes, and demonstrates how a sequence divergence causes heterogeneous variations in the secondary structures and in major tunnel selections.

Funder

China Postdoctoral Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP01128D

Reference51 articles.

1. Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

2. Cytochrome P450-Catalyzed Degradation of Nicotine: Fundamental Parameters Determining Hydroxylation by Cytochrome P450 2A6 at the 5′-Carbon or theN-Methyl Carbon

3. P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

4. Structural and Dynamic Basis of Human Cytochrome P450 7B1: A Survey of Substrate Selectivity and Major Active Site Access Channels

Cited by 5 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Pentoxifylline and berberine mitigate diclofenac-induced acute nephrotoxicity in male rats via modulation of inflammation and oxidative stress;Biomedicine & Pharmacotherapy;2022-08

2. Elimination of tucatinib, a small molecule kinase inhibitor of HER2, is primarily governed by CYP2C8 enantioselective oxidation of gem-dimethyl;Cancer Chemotherapy and Pharmacology;2022-04-18

3. How Oxidative Systems Metabolise Substrates;Human Drug Metabolism;2020-02-21

4. Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors;International Journal of Molecular Sciences;2019-09-10

5. Molecular dynamics investigations of membrane-bound CYP2C19 polymorphisms reveal distinct mechanisms for peripheral variants by long-range effects on the enzymatic activity;Molecular BioSystems;2017