Discovery of SARS-CoV-2 M pro 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 Barry Sessions, William Harbutt Dawson, E. Salah, Petra Lukacik, Claire M. Strain-Damerell, David Owen, Takahito Nakajima, Katarzyna Świderek, Alessio Lodola, Vicent Moliner, David R. Glowacki · Chemical Science · 2021
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.