Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding-Reference-Cited by-同舟云学术

Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

Published:2021 Issue:41 Volume:12 Page:13686-13703
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Chan H. T. Henry¹^ORCID,Moesser Marc A.²^ORCID,Walters Rebecca K.³⁴^ORCID,Malla Tika R.¹^ORCID,Twidale Rebecca M.³^ORCID,John Tobias¹^ORCID,Deeks Helen M.³⁴^ORCID,Johnston-Wood Tristan¹^ORCID,Mikhailov Victor¹^ORCID,Sessions Richard B.⁵^ORCID,Dawson William⁶^ORCID,Salah Eidarus¹^ORCID,Lukacik Petra⁷⁸^ORCID,Strain-Damerell Claire⁷⁸^ORCID,Owen C. David⁷⁸^ORCID,Nakajima Takahito⁶^ORCID,Świderek Katarzyna⁹^ORCID,Lodola Alessio¹⁰^ORCID,Moliner Vicent⁹^ORCID,Glowacki David R.⁴^ORCID,Spencer James⁴^ORCID,Walsh Martin A.⁷⁸^ORCID,Schofield Christopher J.¹^ORCID,Genovese Luigi¹¹^ORCID,Shoemark Deborah K.⁵^ORCID,Mulholland Adrian J.³^ORCID,Duarte Fernanda¹^ORCID,Morris Garrett M.²^ORCID

Affiliation:

1. Chemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, UK

2. Department of Statistics, University of Oxford, 24-29 St Giles', Oxford, OX1 3LB, UK

3. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK

4. Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK

5. School of Biochemistry, University of Bristol, Medical Sciences Building, University Walk, Bristol, BS8 1TD, UK

6. RIKEN Center for Computational Science, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan

7. Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK

8. Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, OX11 0FA, UK

9. Biocomp Group, Institute of Advanced Materials (INAM), Universitat Jaume I, 12071 Castello, Spain

10. Food and Drug Department, University of Parma, Parco Area delle Scienze, 27/A, 43124 Parma, Italy

11. Univ. Grenoble Alpes, CEA, IRIG-MEM-L_Sim, 38000 Grenoble, France

Abstract

The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising drug target. In silico methods reveal structural aspects of how it binds to its 11 natural cleavage sites, the design of novel peptide inhibitors, and insights into drug design.

Funder

Wellcome Trust

RIKEN

Barcelona Supercomputing Center

Commissariat à l'Énergie Atomique et aux Énergies Alternatives

British Society for Antimicrobial Chemotherapy

Royal Society

Biotechnology and Biological Sciences Research Council

Engineering and Physical Sciences Research Council

Medical Research Council

Publisher

Royal Society of Chemistry (RSC)