Mechanism of inhibition of SARS-CoV-2 M pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity
Kemel Arafet, Natalia Serrano-Aparicio, Alessio Lodola, Adrian J. Mulholland, Florenci V. González, Katarzyna Świderek, Vicent Moliner · Chemical Science · 2020
QM/MM simulations identify the mechanism of reaction of N3, a covalent peptidyl inhibitor of SARS-CoV-2 main protease. Modelling of two novel proposed compounds, B1 and B2, suggests that reversibility of covalent inhibition could be tailored.