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  • Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method #MMPMID32842509
  • Sencanski M; Perovic V; Pajovic SB; Adzic M; Paessler S; Glisic S
  • Molecules 2020[Aug]; 25 (17): ä PMID32842509show ga
  • The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a high transmission rate with currently no drugs or vaccines approved. An alternative powerful additional approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. In this study, we used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method applied for small molecules was used for searching the Drugbank database and further followed by molecular docking. After in silico screening of drug space, we identified 57 drugs as potential SARS-CoV-2 main protease inhibitors that we propose for further experimental testing.
  • |Allosteric Site[MESH]
  • |Antiviral Agents/*chemistry/pharmacology[MESH]
  • |Betacoronavirus/*drug effects/enzymology/pathogenicity[MESH]
  • |COVID-19[MESH]
  • |Catalytic Domain[MESH]
  • |Coronavirus 3C Proteases[MESH]
  • |Coronavirus Infections/drug therapy/enzymology/virology[MESH]
  • |Cysteine Endopeptidases/*chemistry/genetics/metabolism[MESH]
  • |Drug Repositioning[MESH]
  • |Gene Expression[MESH]
  • |High-Throughput Screening Assays[MESH]
  • |Humans[MESH]
  • |Mezlocillin/*chemistry/pharmacology[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Pandemics[MESH]
  • |Pneumonia, Viral/drug therapy/enzymology/virology[MESH]
  • |Protease Inhibitors/*chemistry/pharmacology[MESH]
  • |Protein Binding[MESH]
  • |Protein Conformation, alpha-Helical[MESH]
  • |Protein Conformation, beta-Strand[MESH]
  • |Protein Interaction Domains and Motifs[MESH]
  • |Raltegravir Potassium/*chemistry/pharmacology[MESH]
  • |SARS-CoV-2[MESH]
  • |Thermodynamics[MESH]
  • |Viral Nonstructural Proteins/antagonists & inhibitors/*chemistry/genetics/metabolism[MESH]
  • |Virus Replication/drug effects[MESH]

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  • suck abstract from ncbi

    ä 17.25 2020