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The potential chemical structure of anti-SARS-CoV-2 RNA-dependent RNA polymerase

Jrhau Lung1, Yu-Shih Lin2, Yao-Hsu Yang3,4,5

  • 1Department of Research and Development, Chiayi Chang Gung Memorial Hospital, Chiayi Branch, Putzu, Taiwan.

Journal of Medical Virology
|March 14, 2020
PubMed

Insights

Theaflavin, a compound from traditional Chinese medicine, shows potential as an inhibitor for the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2, SARS-CoV, and MERS-CoV. Molecular docking studies indicate strong binding interactions, suggesting therapeutic possibilities for COVID-19 treatment.

Area of Science:

  • Virology
  • Medicinal Chemistry
  • Computational Biology

Background:

  • The COVID-19 pandemic, caused by SARS-CoV-2, necessitates the development of effective antiviral therapies.
  • RNA-dependent RNA polymerase (RdRp) is a crucial enzyme for coronavirus replication and a significant therapeutic target.

Purpose of the Study:

  • To identify potential inhibitors of SARS-CoV-2 RdRp from traditional Chinese medicinal compounds.
  • To evaluate the binding affinity of theaflavin to the RdRp of SARS-CoV-2, SARS-CoV, and MERS-CoV using molecular docking.

Main Methods:

  • Molecular docking studies were performed using iDOCK and a Blind Docking server.
  • Screening involved traditional Chinese medicinal compounds with known antiviral activity against SARS-CoV.
  • Analysis of binding interactions, including hydrophobic interactions, hydrogen bonds, and π-cation interactions.

Main Results:

  • Theaflavin exhibited favorable binding scores and energies when docked into the catalytic pocket of SARS-CoV-2 RdRp (-9.11 kcal/mol with iDOCK, -8.8 kcal/mol with Blind Docking).
  • Theaflavin also showed significant binding to the RdRp of SARS-CoV (-8.03 kcal/mol) and MERS-CoV (-8.26 kcal/mol).
  • Key interactions included hydrophobic forces, hydrogen bonds, and a π-cation interaction with Arg553.

Conclusions:

  • Theaflavin demonstrates potential as a SARS-CoV-2 RdRp inhibitor.
  • Its binding efficacy across different coronaviruses warrants further investigation for antiviral drug development.
Keywords:
RNA-dependent RNA polymeraseSARS-CoV-2theaflavintraditional Chinese medicinal compounds

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