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The last 5 uploaded publications
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations
Chunhui Zhang, Elizabeth A. Stone, M.G. 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 (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. ACS Central Science, 7(3), pp. 467-475, DOI: 10.1021/acscentsci.1c00039.
Article361 days agoPotent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations
Chunhui Zhang, Elizabeth A. Stone, M.G. 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 (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. ACS Central Science, 7(3), pp. 467-475, DOI: 10.1021/acscentsci.1c00039.
Article361 days agoIdentification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2
Mohammad Mehdi Ghahremanpour, Julian Tirado‐Rives, M.G. Deshmukh, Joseph A. Ippolito, Chunhui Zhang, Israel Cabeza de Vaca, Maria-Elena Liosi, Karen S. Anderson, William L. Jorgensen (2020). Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2. ACS Medicinal Chemistry Letters, 11(12), pp. 2526-2533, DOI: 10.1021/acsmedchemlett.0c00521.
Article361 days agoProof-of-concept studies with a computationally designed M <sup>pro</sup> inhibitor as a synergistic combination regimen alternative to Paxlovid
Christina Papini, Irfan Ullah, Amalendu P. Ranjan, Shuo Zhang, Qihao Wu, Krasimir A. Spasov, Chunhui Zhang, Walther Mothes, Jason M. Crawford, Brett D. Lindenbach, Pradeep D. Uchil, Priti Kumar, William L. Jorgensen, Karen S. Anderson (2024). Proof-of-concept studies with a computationally designed M <sup>pro</sup> inhibitor as a synergistic combination regimen alternative to Paxlovid. Proceedings of the National Academy of Sciences, 121(17), DOI: 10.1073/pnas.2320713121.
Article361 days agoStructure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease
M.G. Deshmukh, Joseph A. Ippolito, Chunhui Zhang, Elizabeth A. Stone, R. Reilly, Scott J. Miller, William L. Jorgensen, Karen S. Anderson (2021). Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29(8), pp. 823-833.e5, DOI: 10.1016/j.str.2021.06.002.
Article361 days ago