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

Author:

Chan H. T. Henry1ORCID,Moesser Marc A.2ORCID,Walters Rebecca K.34ORCID,Malla Tika R.1ORCID,Twidale Rebecca M.3ORCID,John Tobias1ORCID,Deeks Helen M.34ORCID,Johnston-Wood Tristan1ORCID,Mikhailov Victor1ORCID,Sessions Richard B.5ORCID,Dawson William6ORCID,Salah Eidarus1ORCID,Lukacik Petra78ORCID,Strain-Damerell Claire78ORCID,Owen C. David78ORCID,Nakajima Takahito6ORCID,Świderek Katarzyna9ORCID,Lodola Alessio10ORCID,Moliner Vicent9ORCID,Glowacki David R.4ORCID,Spencer James4ORCID,Walsh Martin A.78ORCID,Schofield Christopher J.1ORCID,Genovese Luigi11ORCID,Shoemark Deborah K.5ORCID,Mulholland Adrian J.3ORCID,Duarte Fernanda1ORCID,Morris Garrett M.2ORCID

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)

Subject

General Chemistry

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