Identification of non-covalent SARS-CoV-2 main protease inhibitors by a virtual screen of commercially available drug-like compounds.

Zhang, Linlin; Howland, McClane; Hilgenfeld, Rolf; Anderson, Marc O; Eagon, Scott

Zhang, Linlin; Howland, McClane; Hilgenfeld, Rolf; Anderson, Marc O; Eagon, Scott.

Zhang L; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany; German Center for Infection Research (DZIF), Hamburg-Lübeck-Borstel-Riems Site, University of Lübeck, 23562 Lübeck, Germany.
Howland M; Department of Chemistry and Biochemistry, California Polytechnic State University, San Luis Obispo, CA 93407, USA.
Hilgenfeld R; Institute of Molecular Medicine, University of Lübeck, 23562 Lübeck, Germany; German Center for Infection Research (DZIF), Hamburg-Lübeck-Borstel-Riems Site, University of Lübeck, 23562 Lübeck, Germany.
Anderson MO; Department of Chemistry and Biochemistry, San Francisco State University, San Francisco, CA 94132, USA.
Eagon S; Department of Chemistry and Biochemistry, California Polytechnic State University, San Luis Obispo, CA 93407, USA. Electronic address: seagon@calpoly.edu.

Bioorg Med Chem Lett ; 41: 127990, 2021 06 01.

Article in English | MEDLINE | ID: covidwho-1155425

Subject(s)

Antiviral Agents/chemistry; Coronavirus 3C Proteases/antagonists & inhibitors; Cysteine Proteinase Inhibitors/chemistry; SARS-CoV-2/chemistry; Antiviral Agents/metabolism; Coronavirus 3C Proteases/metabolism; Cysteine Proteinase Inhibitors/metabolism; Drug Evaluation, Preclinical; Enzyme Assays; Heterocyclic Compounds/chemistry; Heterocyclic Compounds/metabolism; Molecular Docking Simulation; Molecular Dynamics Simulation; Protein Binding; Small Molecule Libraries/chemistry; Small Molecule Libraries/metabolism

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Cysteine Proteinase Inhibitors / Coronavirus 3C Proteases / SARS-CoV-2 Type of study: Prognostic study Topics: Traditional medicine Language: English Journal: Bioorg Med Chem Lett Journal subject: Biochemistry / Chemistry Year: 2021 Document Type: Article Affiliation country: J.bmcl.2021.127990

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