Discovery of SARS-CoV-2 M <sup>pro</sup> peptide inhibitors from modelling substrate and ligand binding
H. T. Henry Chan, Marc A. Moesser, Rebecca K. Walters, Tika R. Malla, Rebecca M. Twidale, Tobias John, Helen M. Deeks, Tristan Johnston-Wood, Victor A. Mikhailov, Richard B. Sessions, William Harbutt Dawson, E. Salah, Petra Lukacik, Claire Strain‐Damerell, David Owen, Takahito Nakajima, Katarzyna Świderek, Alessio Lodola, Vicent Moliner, David R. Glowacki, James Spencer, Martin Walsh, Christopher J. Schofield, Luigi Genovese, Deborah K. Shoemark, Adrian J. Mulholland, Fernanda Duarte, Garrett M. Morris
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.