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

Chun-Hui Zhang,Elizabeth A. Stone,Maya Deshmukh,Joseph A. Ippolito,Mohammad Mehdi Ghahremanpour,Julian Tirado-Rives,Krasimir A. Spasov,Shuo Zhang,Yuka Takeo,Shalley N. Kudalkar,Zhuobin Liang,Farren J. Isaacs,Brett D. Lindenbach,Scott J. Miller,Karen S. Anderson,William L. Jorgensen

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

2021

Chun-Hui Zhang
Elizabeth A. Stone
Maya Deshmukh
Joseph A. Ippolito
Mohammad Mehdi Ghahremanpour
Julian Tirado-Rives
Krasimir A. Spasov
Shuo Zhang
Yuka Takeo
Shalley N. Kudalkar
Zhuobin Liang
Farren J. Isaacs
Brett D. Lindenbach
Scott J. Miller
Karen S. Anderson
William L. Jorgensen

Starting from our previous finding of 14 known drugs as inhibitors of the main protease (Mpro) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak hit perampanel to yield...

Keywords:

Perampanel
Virus
Protease
Free energy perturbation
severe acute respiratory syndrome coronavirus 2
Chemistry
Drug
Virology
Coronavirus disease 2019

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