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

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.

Automated summary

The COVID-19 pandemic has driven scientists to investigate potential remedies for SARS-CoV-2 and related viruses. Through virtual screening and molecular modeling, a class of easily accessible and quickly diversified small molecules have been identified as noncovalent inhibitors of the viral main protease. This highlights the potential for developing new treatments for coronaviruses in the future.