De novo Design of SARS-CoV-2 Main Protease Inhibitors

Christian Fischer, Nynke A. Vepřek, Zisis Peitsinis, Klaus Peter Rühmann, Chao Yang, Jessica N. Spradlin, Dustin Dovala, Daniel K. Nomura, Yingkai Zhang, Dirk Trauner

Research output: Contribution to journalArticlepeer-review


The COVID-19 pandemic prompted many scientists to investigate remedies against SARS-CoV-2 and related viruses that are likely to appear in the future. As the main protease of the virus, MPro, is highly conserved among coronaviruses, it has emerged as a prime target for developing inhibitors. Using a combination of virtual screening and molecular modeling, we identified small molecules that were easily accessible and could be quickly diversified. Biochemical assays confirmed a class of pyridones as low micromolar noncovalent inhibitors of the viral main protease.

Original languageEnglish (US)
Pages (from-to)458-463
Number of pages6
Issue number5
StatePublished - Mar 17 2022


  • SARS-CoV-2
  • coronavirus
  • molecular modeling
  • small-molecule inhibitor
  • viral main protease

ASJC Scopus subject areas

  • Organic Chemistry


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