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  • Repurposing Low-Molecular-Weight Drugs against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2 #MMPMID32787337
  • Gao J; Zhang L; Liu X; Li F; Ma R; Zhu Z; Zhang J; Wu J; Shi Y; Pan Y; Ge Y; Ruan K
  • J Phys Chem Lett 2020[Sep]; 11 (17): 7267-7272 PMID32787337show ga
  • The coronavirus disease pandemic caused by infection with the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has affected the global healthcare system. As low-molecular-weight drugs have high potential to completely match interactions with essential SARS-CoV-2 targets, we propose a strategy to identify such drugs using the fragment-based approach. Herein, using ligand- and protein-observed fragment screening approaches, we identified niacin and hit 1 binding to the catalytic pocket of the main protease (M(pro)) of SARS-CoV-2, thereby modestly inhibiting the enzymatic activity of M(pro). We further searched for low-molecular-weight drugs containing niacin or hit 1 pharmacophores with enhanced inhibiting activity, e.g., carmofur, bendamustine, triclabendazole, emedastine, and omeprazole, in which omeprazole is the only one binding to the C-terminal domain of SARS-CoV-2 M(pro). Our study demonstrates that the fragment-based approach is a feasible strategy for identifying low-molecular-weight drugs against the SARS-CoV-2 and other potential targets lacking specific drugs.
  • |*Drug Repositioning[MESH]
  • |Antiviral Agents/*pharmacology[MESH]
  • |Betacoronavirus/*drug effects[MESH]
  • |Dose-Response Relationship, Drug[MESH]
  • |Models, Molecular[MESH]
  • |Molecular Weight[MESH]
  • |Peptide Hydrolases/chemistry/*metabolism[MESH]
  • |Protein Domains[MESH]
  • |SARS-CoV-2[MESH]

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  • suck abstract from ncbi

    7267 17.11 2020