Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations

[Image: see text] Starting from our previous finding of 14 known drugs as inhibitors of the main protease (M(pro)) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak hit perampanel to yield multiple noncovalent, nonpeptidic inhibitors with ca. 20 nM IC(50) values in a kin...

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Vydáno v:ACS Cent Sci
Hlavní autoři: Zhang, Chun-Hui, Stone, Elizabeth A., Deshmukh, Maya, Ippolito, Joseph A., Ghahremanpour, Mohammad M., Tirado-Rives, Julian, Spasov, Krasimir A., Zhang, Shuo, Takeo, Yuka, Kudalkar, Shalley N., Liang, Zhuobin, Isaacs, Farren, Lindenbach, Brett, Miller, Scott J., Anderson, Karen S., Jorgensen, William L.
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2021
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7931627/
https://ncbi.nlm.nih.gov/pubmed/33786375
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acscentsci.1c00039
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