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suck abstract from ncbi

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  • Discovery of Drug-Like Ligands for the Mac1 Domain of SARS-CoV-2 Nsp3 #MMPMID32981460
  • Virdi RS; Bavisotto RV; Hopper NC; Vuksanovic N; Melkonian TR; Silvaggi NR; Frick DN
  • SLAS Discov 2020[Dec]; 25 (10): 1162-1170 PMID32981460show ga
  • Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to evade cellular detection. A high-throughput assay based on differential scanning fluorimetry (DSF) was therefore optimized and used to identify possible Mac1 ligands in small libraries of drugs and drug-like compounds. Numerous promising compounds included nucleotides, steroids, beta-lactams, and benzimidazoles. The main drawback to this approach was that a high percentage of compounds in some libraries were found to influence the observed Mac1 melting temperature. To prioritize DSF screening hits, the shapes of the observed melting curves and initial assay fluorescence were examined, and the results were compared with virtual screens performed using AutoDock Vina. The molecular basis for alternate ligand binding was also examined by determining a structure of one of the hits, cyclic adenosine monophosphate, with atomic resolution.
  • |Antiviral Agents/chemistry/pharmacology[MESH]
  • |Binding Sites[MESH]
  • |Coronavirus Papain-Like Proteases/*chemistry/genetics/*metabolism[MESH]
  • |Cyclic AMP/chemistry/metabolism[MESH]
  • |High-Throughput Screening Assays/*methods[MESH]
  • |Ligands[MESH]
  • |Models, Molecular[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Protein Conformation[MESH]
  • |Protein Domains[MESH]
  • |SARS-CoV-2/*chemistry/drug effects[MESH]

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  • suck abstract from ncbi

    1162 10.25 2020