Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding
Chan HTH., Moesser MA., Walters RK., Malla TR., Twidale RM., John T., Deeks HM., Johnston-Wood T., Mikhailov V., Sessions RB., Dawson W., Salah E., Lukacik P., Strain-Damerell C., Owen CD., Nakajima T., Świderek K., Lodola A., Moliner V., Glowacki DR., Spencer J., Walsh MA., Schofield CJ., Genovese L., Shoemark DK., Mulholland AJ., Duarte F., Morris GM.
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.