Publications
Journal of medicinal chemistryOct 2024 |
67
(
19
),
17454-17471
DOI:
10.1021/acs.jmedchem.4c01404

Identification of Potent, Broad-Spectrum Coronavirus Main Protease Inhibitors for Pandemic Preparedness

Barkan, David T; Garland, Keira; Zhang, Lei; Eastman, Richard T; Hesse, Matthew; Knapp, Mark; Ornelas, Elizabeth; Tang, Jenny; Cortopassi, Wilian Augusto; Wang, Yu; King, Frederick; Jia, Weiping; Nguyen, Zachary; Frank, Andreas O; Chan, Ryan; Fang, Eric; Fuller, Daniel; Busby, Scott; Carias, Heidi; Donahue, Kristine; Tandeske, Laura; Diagana, Thierry T; Jarrousse, Nadine; Moser, Heinz; Sarko, Christopher; Dovala, Dustin; Moquin, Stephanie; Marx, Vanessa M
Product Used
Genes
Abstract
The COVID-19 pandemic highlights the ongoing risk of zoonotic transmission of coronaviruses to global health. To prepare for future pandemics, it is essential to develop effective antivirals targeting a broad range of coronaviruses. Targeting the essential and clinically validated coronavirus main protease (Mpro), we constructed a structurally diverse Mpro panel by clustering all known coronavirus sequences by Mpro active site sequence similarity. Through screening, we identified a potent covalent inhibitor that engaged the catalytic cysteine of SARS-CoV-2 Mpro and used structure-based medicinal chemistry to develop compounds in the pyrazolopyrimidine sulfone series that exhibit submicromolar activity against multiple Mpro homologues. Additionally, we solved the first X-ray cocrystal structure of Mpro from the human-infecting OC43 coronavirus, providing insights into potency differences among compound-target pairs. Overall, the chemical compounds described in this study serve as starting points for the development of antivirals with broad-spectrum activity, enhancing our preparedness for emerging human-infecting coronaviruses.
Product Used
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