Molecules inhibit the enzyme activity of 3-chymotrypsin-like cysteine protease of SARS-CoV-2 virus: the experimental and theory studies

We report that the clinical approved auranofin could perfectly inhibit the activity of 3-chymotrypsin-like cysteine protease of SARS-CoV-2

Gao

2020

Scholarcy highlights

  • A new coronavirus named as COVID-19 virus is responsible for the 2020 pandemic outbreak in the world
  • Our biochemistry studied revealed that the gold compounds such as auranofin, Isothiocyanate compounds such as phenyl isothiocyanate, vitamin K such as vitamin K3, and gold cluster such as glutathione coated gold cluster could well inhibit the activity of 3CLpro
  • Expression and purification of 3CLpro Recombinant COVID-19 virus 3CLpro with native N and C termini was expressed in Escherichia coli and subsequently purified following the recently reported work
  • For Mpro inhibition, IC50 of Menadione is about 7.96μM, this is very valuable lead molecule for further anti-virus studies, data showed as following Figure 2
  • Note that gold clusters are with strong anti-inflammation for Rheumatoid Arthritis treatments in vitro/vivo, its safety index is better than FDA approved Auranofin and Methotrexate in animal studies
  • Once the phenyl isothiocyanate interact with thiol group of Cys145 in the binding pocket of SARS-CoV-2 main protease, this small molecule may further interact with close amino acid residues
  • Phenyl isothiocyanate and Vitamin K3 may interact with thiol group of Cys145 via Michael addition reaction, molecular dynamic

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