Speaker
Andrey Kovalevsky
(Oak Ridge National Laboratory)
Description
SARS-CoV-2 main protease (Mpro) is an important target for small-molecule COVID-19 antivirals. We use neutrons to determine protonation states of ionizable residues in Mpro informing computer-assisted and structure-based design. Several neutron crystal structures were determined, revealing protonation state modulation upon inhibitor binding. This information is used to design novel inhibitors and to perform structure-activity relationship studies guided by virtual reality structure analysis.
Primary authors
Andrey Kovalevsky
(Oak Ridge National Laboratory)
Dr
Daniel Kneller
(Oak Ridge National Laboratory)
Dr
Leighton Coates
(Oak Ridge National Laboratory)
Dr
Peter Bonnesen
(Oak Ridge National Laboratory)
