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

J Med Chem. 2024 Oct 10;67(19):17454-17471. doi: 10.1021/acs.jmedchem.4c01404. Epub 2024 Sep 27.

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.

MeSH terms

  • Antiviral Agents* / chemistry
  • Antiviral Agents* / pharmacology
  • COVID-19 / epidemiology
  • COVID-19 / virology
  • COVID-19 Drug Treatment
  • Catalytic Domain
  • Coronavirus 3C Proteases* / antagonists & inhibitors
  • Coronavirus 3C Proteases* / metabolism
  • Coronavirus OC43, Human / drug effects
  • Coronavirus Protease Inhibitors / chemistry
  • Coronavirus Protease Inhibitors / pharmacology
  • Crystallography, X-Ray
  • Humans
  • Models, Molecular
  • Pandemic Preparedness
  • Pandemics
  • Protease Inhibitors / chemistry
  • Protease Inhibitors / pharmacology
  • SARS-CoV-2* / drug effects
  • SARS-CoV-2* / enzymology
  • Structure-Activity Relationship

Substances

  • Coronavirus 3C Proteases
  • Antiviral Agents
  • Coronavirus Protease Inhibitors
  • Protease Inhibitors