A Study of Drug Repurposing to Identify SARS-CoV-2 Main Protease (3CLpro) Inhibitors

Seri Jo, Luca Signorile, Suwon Kim, Mi Sun Kim, Oscar Huertas, Raúl Insa, Núria Reig, Dong Hae Shin

Research output: Contribution to journalArticlepeer-review

Abstract

The outbreak of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) wreaked havoc all over the world. Although vaccines for the disease have recently become available and started to be administered to the population in various countries, there is still a strong and urgent need for treatments to cure COVID-19. One of the safest and fastest strategies is represented by drug repurposing (DRPx). In this study, thirty compounds with known safety profiles were identified from a chemical library of Phase II-and-up compounds through a combination of SOM Biotech’s Artificial Intelligence (AI) technology, SOMAI PRO, and in silico docking calculations with third-party software. The selected compounds were then tested in vitro for inhibitory activity against SARS-CoV-2 main protease (3CLpro or Mpro). Of the thirty compounds, three (cynarine, eravacycline, and prexasertib) displayed strong inhibitory activity against SARS-CoV-2 3CLpro. VeroE6 cells infected with SARS-CoV-2 were used to find the cell protection capability of each candidate. Among the three compounds, only eravacycline showed potential antiviral activities with no significant cytotoxicity. A further study is planned for pre-clinical trials.

Original languageEnglish
Article number6468
JournalInternational Journal of Molecular Sciences
Volume23
Issue number12
DOIs
StatePublished - 1 Jun 2022

Keywords

  • antiviral
  • drug repurposing
  • fret
  • inhibitory compounds
  • SARS-CoV-2 3CL protease

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