Optimization of potential non-covalent inhibitors for the SARS-CoV-2 main protease inspected by a descriptor of the subpocket occupancy-Reference-Cited by-同舟云学术

Optimization of potential non-covalent inhibitors for the SARS-CoV-2 main protease inspected by a descriptor of the subpocket occupancy

Published:2022 Issue:48 Volume:24 Page:29940-29951
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sun Yujia¹,Zhao Bodi¹,Wang Yuqi¹,Chen Zitong¹,Zhang Huaiyu²,Qu Lingbo¹,Zhao Yuan³^ORCID,Song Jinshuai¹^ORCID

Affiliation:

1. Green Catalysis Center, and College of Chemistry, Zhengzhou University, No. 100 Science Avenue, Zhengzhou, Henan, 450001, P. R. China

2. Institute of Computational Quantum Chemistry, College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang, Hebei, 050024, P. R. China

3. The Key Laboratory of Natural Medicine and Immuno – Engineering, Henan University, Kaifeng, Henan, 475000, P. R. China

Abstract

Slight modifications to existing compounds lead to significant energy gains and occupation of the S4 subpocket. The novel compound L1 may show excellent inhibitory potential.

Funder

Higher Education Discipline Innovation Project

National Natural Science Foundation of China

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/D2CP03681A

Reference81 articles.

1. WHO, ( https://www.who.int/emergencies/diseases/novel-coronavirus-2019/situation-reports )

2. A Comprehensive Review of the Global Efforts on COVID-19 Vaccine Development

3. SARS-CoV-2 vaccines in development

4. The way of SARS-CoV-2 vaccine development: success and challenges

5. A vaccine targeting the RBD of the S protein of SARS-CoV-2 induces protective immunity

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