ACS Central Science (Feb 2021)
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 M. Ghahremanpour,
- Julian Tirado-Rives,
- Krasimir A. Spasov,
- Shuo Zhang,
- Yuka Takeo,
- Shalley N. Kudalkar,
- Zhuobin Liang,
- Farren Isaacs,
- Brett Lindenbach,
- Scott J. Miller,
- Karen S. Anderson,
- William L. Jorgensen
Affiliations
- Chun-Hui Zhang
- Department of Chemistry, Yale University, New Haven, Connecticut, United States
- Elizabeth A. Stone
- Department of Chemistry, Yale University, New Haven, Connecticut, United States
- Maya Deshmukh
- Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut, United States
- Joseph A. Ippolito
- Department of Chemistry, Yale University, New Haven, Connecticut, United States
- Mohammad M. Ghahremanpour
- Department of Chemistry, Yale University, New Haven, Connecticut, United States
- Julian Tirado-Rives
- Department of Chemistry, Yale University, New Haven, Connecticut, United States
- Krasimir A. Spasov
- Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut, United States
- Shuo Zhang
- Department of Microbial Pathogenesis, Yale University School of Medicine, New Haven, Connecticut, United States
- Yuka Takeo
- Department of Microbial Pathogenesis, Yale University School of Medicine, New Haven, Connecticut, United States
- Shalley N. Kudalkar
- Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut, United States
- Zhuobin Liang
- Department of Molecular, Cellular and Developmental Biology, Yale University, New Haven, Connecticut, United States
- Farren Isaacs
- Department of Molecular, Cellular and Developmental Biology, Yale University, New Haven, Connecticut, United States
- Brett Lindenbach
- Department of Microbial Pathogenesis, Yale University School of Medicine, New Haven, Connecticut, United States
- Scott J. Miller
- Department of Chemistry, Yale University, New Haven, Connecticut, United States
- Karen S. Anderson
- Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut, United States
- William L. Jorgensen
- Department of Chemistry, Yale University, New Haven, Connecticut, United States
- DOI
- https://doi.org/10.1021/acscentsci.1c00039
- Journal volume & issue
-
Vol. 7,
no. 3
pp. 467 – 475
Abstract
No abstracts available.
