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10.1016/j.compbiolchem.2020.107325

http://scihub22266oqcxt.onion/10.1016/j.compbiolchem.2020.107325
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32623357!7316061!32623357
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suck abstract from ncbi


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pmid32623357      Comput+Biol+Chem 2020 ; 88 (ä): 107325
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  • Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors #MMPMID32623357
  • Jimenez-Alberto A; Ribas-Aparicio RM; Aparicio-Ozores G; Castelan-Vega JA
  • Comput Biol Chem 2020[Oct]; 88 (ä): 107325 PMID32623357show ga
  • The global emergency caused by COVID-19 makes the discovery of drugs capable of inhibiting SARS-CoV-2 a priority, to reduce the mortality and morbidity of this disease. Repurposing approved drugs can provide therapeutic alternatives that promise rapid and ample coverage because they have a documented safety record, as well as infrastructure for large-scale production. The main protease of SARS-CoV-2 (Mpro) is an excellent therapeutic target because it is critical for viral replication; however, Mpro has a highly flexible active site that must be considered when performing computer-assisted drug discovery. In this work, potential inhibitors of the main protease (Mpro) of SARS-Cov-2 were identified through a docking-assisted virtual screening procedure. A total of 4384 drugs, all approved for human use, were screened against three conformers of Mpro. The ligands were further studied through molecular dynamics simulations and binding free energy analysis. A total of nine currently approved molecules are proposed as potential inhibitors of SARS-CoV-2. These molecules can be further tested to speed the development of therapeutics against COVID-19.
  • |*Drug Evaluation, Preclinical[MESH]
  • |*Drug Repositioning[MESH]
  • |Antiviral Agents/chemistry/pharmacology[MESH]
  • |Betacoronavirus/drug effects/*enzymology[MESH]
  • |COVID-19[MESH]
  • |Coronavirus 3C Proteases[MESH]
  • |Coronavirus Infections/*drug therapy[MESH]
  • |Cysteine Endopeptidases/chemistry/metabolism[MESH]
  • |Humans[MESH]
  • |Molecular Dynamics 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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