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  • Molecular docking of potential SARS-CoV-2 papain-like protease inhibitors #MMPMID33276953
  • Li D; Luan J; Zhang L
  • Biochem Biophys Res Commun 2021[Jan]; 538 (ä): 72-79 PMID33276953show ga
  • SARS-CoV-2 papain-like protease is considered as an important potential target for anti-SARS-CoV-2 drug discovery due to its crucial roles in viral spread and innate immunity. Here, we have utilized an in silico molecular docking approach to identify the possible inhibitors of the SARS-CoV-2 papain-like protease, by screening 21 antiviral, antifungal and anticancer compounds. Among them, Neobavaisoflavone has the highest binding energy for SARS-CoV-2 papain-like protease. These molecules could bind near the SARS-CoV-2 papain-like protease crucial catalytic triad, ubiquitination and ISGylation residues: Trp106, Asn109, Cys111, Met208, Lys232, Pro247, Tyr268, Gln269, His272, Asp286 and Thr301. Because blocking the papain-like protease is an important strategy in fighting against viruses, these compounds might be promising candidates for therapeutic intervention against COVID-19.
  • |Coronavirus Papain-Like Proteases/antagonists & inhibitors/*chemistry[MESH]
  • |Coronavirus Protease Inhibitors/*chemistry/pharmacology[MESH]
  • |Cysteine Proteinase Inhibitors/*chemistry/pharmacology[MESH]
  • |Drug Discovery/*methods[MESH]
  • |Humans[MESH]
  • |Isoflavones/*chemistry/pharmacology[MESH]
  • |Ligands[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Protein Binding[MESH]
  • |SARS-CoV-2/*drug effects/*enzymology[MESH]

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  • suck abstract from ncbi

    72 ä.538 2021