Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro <i>via</i> physics- and knowledge-based approaches-Reference-Cited by-同舟云学术

Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics- and knowledge-based approaches

Published:2022 Issue:48 Volume:24 Page:29266-29278
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ngo Son Tung¹²^ORCID,Nguyen Trung Hai¹²,Tung Nguyen Thanh³⁴^ORCID,Vu Van V.⁵^ORCID,Pham Minh Quan⁴⁶^ORCID,Mai Binh Khanh⁷^ORCID

Affiliation:

1. Laboratory of Theoretical and Computational Biophysics, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam

2. Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Vietnam

3. Institute of Materials Science, Vietnam Academy of Science and Technology, Hanoi, Vietnam

4. Graduate University of Science and Technology, Vietnam Academy of Science and Technology, Hanoi, Vietnam

5. NTT Hi-Tech Institute, Nguyen Tat Thanh University, Ho Chi Minh City, Vietnam

6. Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, Hanoi, Vietnam

7. Department of Chemistry, University of Pittsburgh, Pittsburgh, PA, USA

Abstract

Computational approaches, including physics- and knowledge-based methods, have commonly been used to determine the ligand-binding affinity toward SARS-CoV-2 main protease (Mpro or 3CLpro).

Funder

Vietnam Academy of Science and Technology

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/D2CP04476E

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