QM/MM and MM MD simulations on decontamination of the V-type nerve agent VX by phosphotriesterase: toward a comprehensive understanding of steroselectivity and activity-Reference-Cited by-同舟云学术

QM/MM and MM MD simulations on decontamination of the V-type nerve agent VX by phosphotriesterase: toward a comprehensive understanding of steroselectivity and activity

Published:2022 Issue:18 Volume:24 Page:10933-10943
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Fan Fangfang¹²,Zheng Yongchao³^ORCID,Fu Yuzhuang²,Zhang Yuwei²,Zheng He³,Lyu Changjiang¹,Chen Linyu¹,Huang Jun¹,Cao Zexing²^ORCID

Affiliation:

1. Key Laboratory of Chemical and Biological Processing Technology for Farm Products of Zhejiang Province, Zhejiang Provincial Collaborative Innovation Center of Agricultural Biological Resources Biochemical Manufacturing, School of Biological and Chemical Engineering, Zhejiang University of Science and Technology, Hangzhou 310023, P. R. China

2. State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 360015, P. R. China

3. State Key Laboratory of NBC Protection for Civilian, Beijing 102205, P. R. China

Abstract

QM/MM and MM MD simulations reveal that the degraded product release and the P–S cleavage are rate-limiting steps in the enzymatic degradation of RP-VX and SP-VX by PTE, respectively, showing notable stereospecificity of the substrate.

Funder

National Natural Science Foundation of China

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/2022/CP/D2CP00773H

Reference55 articles.

1. How to defeat a nerve agent

2. Organophosphates, Serine Esterase Inhibition, and Modeling of Organophosphate Toxicity