Binding kinetics study of SARS-CoV-2 main protease and potential inhibitors <i>via</i> molecular dynamics simulations-Reference-Cited by-同舟云学术

Binding kinetics study of SARS-CoV-2 main protease and potential inhibitors via molecular dynamics simulations

Published:2023 Issue:22 Volume:25 Page:15135-15145
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Xingyu¹^ORCID,Fang Zhou²,Li Dechang²^ORCID,Li Zhenhai¹^ORCID

Affiliation:

1. Shanghai Institute of Applied Mathematics and Mechanics, Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai Frontier Science Center of Mechanoinformatics, School of Mechanics and Engineering Science, Shanghai University, Shanghai 200072, China

2. Institute of Biomechanics and Applications, Department of Engineering Mechanics, Zhejiang University, Hangzhou 310027, China

Abstract

Molecular dynamics simulations revealed the interactions between the main protease of SARS-CoV-2 and its potential inhibitors.

Funder

National Natural Science Foundation of China

Science and Technology Commission of Shanghai Municipality

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05911H

Reference87 articles.

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2. The SARS-CoV-2 mutations versus vaccine effectiveness: New opportunities to new challenges

3. Mechanisms of SARS-CoV-2 Evolution Revealing Vaccine-Resistant Mutations in Europe and America

4. Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

5. Cordycepin as a Promising Inhibitor of SARS-CoV-2 RNA Dependent RNA Polymerase (RdRp)

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