Design of peptide-based coronavirus inhibitors that target disruption of 3CLpro protease self-association-Reference-Cited by-同舟云学术

Design of peptide-based coronavirus inhibitors that target disruption of 3CLpro protease self-association

Published:2022 Issue:9 Volume:7 Page:1138-1153
ISSN:2058-9689
Container-title:Molecular Systems Design & Engineering
language:en
Short-container-title:Mol. Syst. Des. Eng.

Author:

ElSawy Karim M.¹²^ORCID,Alminderej Fahad M.¹^ORCID,Caves Leo S. D.²³

Affiliation:

1. Department of Chemistry, College of Science, Qassim University, Buraidah 51452, Saudi Arabia

2. York Cross-disciplinary Centre for Systems Analysis (YCCSA), University of York, UK

3. Independent Researcher, Apartado 2001, EC Praia da Granja, 4410-901 São Felix da Marinha, Portugal

Abstract

The SGFRKMAF peptide disrupts 3CLpro dimerization via a dual mechanism: binding to the interface (blue) and/or the groove between domains II and III (magenta), with an equilibrium constant, Kin/out ∼0.12. M6F&F8S mutation leads to Kin/out ∼2.5 at 310 K.

Funder

Qassim University

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Industrial and Manufacturing Engineering,Process Chemistry and Technology,Energy Engineering and Power Technology,Biomedical Engineering,Chemical Engineering (miscellaneous),Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2022/ME/D2ME00098A

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