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10.1016/j.compbiolchem.2020.107351

http://scihub22266oqcxt.onion/10.1016/j.compbiolchem.2020.107351
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suck abstract from ncbi


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pmid32769050      Comput+Biol+Chem 2020 ; 88 (ä): 107351
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  • Repurposing approved drugs as potential inhibitors of 3CL-protease of SARS-CoV-2: Virtual screening and structure based drug design #MMPMID32769050
  • Meyer-Almes FJ
  • Comput Biol Chem 2020[Oct]; 88 (ä): 107351 PMID32769050show ga
  • 3CL proteases (3CL(pro)) are only found in RNA viruses and have a central role in polyprotein processing during replication. Therefore, 3CL(pro) has emerged as promising drug target for therapeutic treatment of infections caused by Coronaviruses. In the light of the recent major outbreak of the SARS-CoV-2 virus and the continuously rising numbers of infections and casualties, there is an urgent need for quickly available drugs or vaccines to stop the current COVID-19 pandemic. Repurposing of approved drugs as 3CL(pro) inhibitors could dramatically shorten the period up to approval as therapeutic against SARS-CoV-2, since pharmacokinetics and toxicity is already known. Several known drugs, e.g. oxytetracycline, doxorubicin, kanamycin, cefpiramide, teniposide, proanthocyanidin and salvianolic acid B, but also not-approved active compounds from the ZINC15 library were identified as new potential inhibitors of 3CL(pro) by using different complementary virtual screening and docking approaches. These compounds have the potential to be further optimized using structure based drug design as demonstrated for oxytetracycline.
  • |*Drug Design[MESH]
  • |*Drug Repositioning[MESH]
  • |Betacoronavirus/drug effects/*enzymology[MESH]
  • |COVID-19[MESH]
  • |Coronavirus 3C Proteases[MESH]
  • |Coronavirus Infections/*drug therapy[MESH]
  • |Cysteine Endopeptidases[MESH]
  • |Databases, Factual[MESH]
  • |Humans[MESH]
  • |Models, Molecular[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Pandemics[MESH]
  • |Pneumonia, Viral/*drug therapy[MESH]
  • |Protease Inhibitors/chemistry/*pharmacology[MESH]
  • |Protein Conformation[MESH]
  • |SARS-CoV-2[MESH]


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