Discovery of SARS-CoV-2 M <sup>pro</sup> peptide inhibitors from modelling substrate and ligand binding
H. T. Henry Chan(Oxford Research Group), Marc A. Moesser(University of Oxford), Rebecca K. Walters(University of Bristol), Tika R. Malla(Oxford Research Group), Rebecca M. Twidale(University of Bristol), Tobias John(Oxford Research Group), Helen M. Deeks(University of Bristol), Tristan Johnston-Wood(Oxford Research Group), Victor A. Mikhailov(Oxford Research Group), Richard B. Sessions(University of Bristol), William Harbutt Dawson(RIKEN Center for Computational Science), E. Salah(Oxford Research Group), Petra Lukacik(Diamond Light Source), Claire Strain‐Damerell(Diamond Light Source), David Owen(Diamond Light Source), Takahito Nakajima(RIKEN Center for Computational Science), Katarzyna Świderek(Universitat Jaume I), Alessio Lodola(University of Parma), Vicent Moliner(Universitat Jaume I), David R. Glowacki(University of Bristol), James Spencer(University of Bristol), Martin Walsh(Diamond Light Source), Christopher J. Schofield(Oxford Research Group), Luigi Genovese(Commissariat à l'Énergie Atomique et aux Énergies Alternatives), Deborah K. Shoemark(University of Bristol), Adrian J. Mulholland(University of Bristol), Fernanda Duarte(Oxford Research Group), Garrett M. Morris(University of Oxford)
Cited by 88Open Access
Abstract
The main protease (M pro ) 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.
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