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  • Synthesis, molecular docking, and in silico ADME/Tox profiling studies of new 1-aryl-5-(3-azidopropyl)indol-4-ones: Potential inhibitors of SARS CoV-2 main protease #MMPMID33261847
  • Dominguez-Villa FX; Duran-Iturbide NA; Avila-Zarraga JG
  • Bioorg Chem 2021[Jan]; 106 (ä): 104497 PMID33261847show ga
  • The virus SARS CoV-2, which causes the respiratory infection COVID-19, continues its spread across the world and to date has caused more than a million deaths. Although COVID-19 vaccine development appears to be progressing rapidly, scientists continue the search for different therapeutic options to treat this new illness. In this work, we synthesized five new 1-aryl-5-(3-azidopropyl)indol-4-ones and showed them to be potential inhibitors of the SARS CoV-2 main protease (3CLpro). The compounds were obtained in good overall yields and molecular docking indicated favorable binding with 3CLpro. In silico ADME/Tox profile of the new compounds were calculated using the SwissADME and pkCSM-pharmacokinetics web tools, and indicated adequate values of absorption, distribution and excretion, features related to bioavailability. Moreover, low values of toxicity were indicated for these compounds. And drug-likeness levels of the compounds were also predicted according to the Lipinski and Veber rules.
  • |Antiviral Agents/chemical synthesis/*metabolism/pharmacokinetics[MESH]
  • |Azides/chemical synthesis/*metabolism/pharmacokinetics[MESH]
  • |Catalytic Domain[MESH]
  • |Coronavirus 3C Proteases/*antagonists & inhibitors/chemistry/metabolism[MESH]
  • |Cysteine Proteinase Inhibitors/chemical synthesis/*metabolism/pharmacokinetics[MESH]
  • |Indoles/chemical synthesis/*metabolism/pharmacokinetics[MESH]
  • |Internet[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Protein Binding[MESH]
  • |SARS-CoV-2/*chemistry[MESH]

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  • suck abstract from ncbi

    104497 ä.106 2021