Christian Fischer, Nynke A Vepřek, Zisis Peitsinis, Klaus-Peter Rühmann, Chao Yang, Jessica N Spradlin, Dustin Dovala, Daniel K Nomura, Yingkai Zhang, Dirk Trauner
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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, 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 non-covalent inhibitors of the viral main protease.
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