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Targeting SARS-CoV-2 RNA-dependent RNA polymerase: An in silico drug repurposing for COVID-19

Krishnaprasad Baby1, Swastika Maity1, Chetan H Mehta2

  • 1Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India.

F1000Research
|November 18, 2020
PubMed

Insights

Researchers repurposed FDA-approved drugs to find COVID-19 treatments. Pitavastatin, ridogrel, and rosoxacin showed promising binding to the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) enzyme, warranting further investigation for potential COVID-19 therapies.

Area of Science:

  • Virology
  • Drug Discovery
  • Computational Chemistry

Background:

  • COVID-19, caused by SARS-CoV-2, has had a devastating global impact.
  • No specific antiviral drugs or vaccines are currently available for COVID-19 treatment.
  • Drug repurposing targeting key viral proteins like RNA-dependent RNA polymerase (RdRp) is a viable strategy.

Purpose of the Study:

  • To identify FDA-approved drugs that can be repurposed for COVID-19 treatment.
  • To computationally screen existing drugs against the SARS-CoV-2 RdRp active site.

Main Methods:

  • Utilized Schrodinger's computer-aided drug discovery tools for in silico drug repurposing.
  • Docked FDA-approved drug libraries against the RdRp active site.
  • Performed molecular dynamics simulations to assess drug-binding stability.

Main Results:

  • Shortlisted 14 potential drug candidates, including antibiotics, NSAIDs, and hypolipidemic agents.
  • Identified pitavastatin, ridogrel, and rosoxacin as having superior binding affinity to the RdRp active site.
  • Observed specific interactions of these drugs with ARG555 and magnesium ions.

Conclusions:

  • Pitavastatin, ridogrel, and rosoxacin demonstrate potential as COVID-19 therapeutics.
  • Further preclinical and clinical studies are recommended to validate their efficacy.
  • Drug repurposing offers a rapid pathway for developing new COVID-19 treatments.
Keywords:
COVID-19DockingDrug repurposingIn silicoMolecular dynamics simulationRNA-dependent RNA polymeraseSARS-CoV-2

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