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10.1088/1478-3975/abcb66

http://scihub22266oqcxt.onion/10.1088/1478-3975/abcb66
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33203811!ä!33203811
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suck abstract from ncbi

pmid33203811
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  • Potential SARS-CoV-2 protease M(pro) inhibitors: repurposing FDA-approved drugs #MMPMID33203811
  • Kouznetsova VL; Huang DZ; Tsigelny IF
  • Phys Biol 2021[Feb]; 18 (2): 025001 PMID33203811show ga
  • Using as a template the crystal structure of the SARS-CoV-2 main protease, we developed a pharmacophore model of functional centers of the protease inhibitor-binding pocket. With this model, we conducted data mining of the conformational database of FDA-approved drugs. This search brought 64 compounds that can be potential inhibitors of the SARS-CoV-2 protease. The conformations of these compounds undergone 3D fingerprint similarity clusterization. Then we conducted docking of possible conformers of these drugs to the binding pocket of the protease. We also conducted the same docking of random compounds. Free energies of the docking interaction for the selected compounds were clearly lower than random compounds. Three of the selected compounds were carfilzomib, cyclosporine A, and azithromycin-the drugs that already are tested for COVID-19 treatment. Among the selected compounds are two HIV protease inhibitors and two hepatitis C protease inhibitors. We recommend testing of the selected compounds for treatment of COVID-19.
  • |*Drug Repositioning[MESH]
  • |Antiviral Agents/chemistry/pharmacology[MESH]
  • |COVID-19/*drug therapy/virology[MESH]
  • |Coronavirus 3C Proteases/*antagonists & inhibitors/metabolism[MESH]
  • |Drug Discovery[MESH]
  • |Humans[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Protease Inhibitors/chemistry/*pharmacology[MESH]
  • |SARS-CoV-2/drug effects/*enzymology[MESH]
  • |Thermodynamics[MESH]


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  • suck abstract from ncbi

    025001 2.18 2021