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

Abstract

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, M Pro, 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)
JournalSynlett
DOIs
StateAccepted/In press - 2021

Keywords

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

ASJC Scopus subject areas

  • Organic Chemistry

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