SARS-CoV-2 main protease and papain-like protease inhibition by abietane-type diterpenes isolated from the branches of Glyptostrobus pensilis using molecular docking studies

Nat Prod Res. 2022 Dec;36(24):6336-6343. doi: 10.1080/14786419.2022.2025801. Epub 2022 Jan 13.

Abstract

Using various chromatographic methods, five abietane-type diterpenes were isolated from the branches of Glyptostrobus pensilis for the first time. The chemical structures of the isolates were identified by modern spectroscopic techniques, including 1H and 13C nuclear magnetic resonance spectroscopy and by comparison with the literature. In addition, the binding potential of the isolated compounds to replicase protein, SARS-CoV-2 main protease and papain-like protease, were examined using molecular docking studies. In silico results suggested that G. pensilis as well as abietane-types diterpenes are potential candidates for the prevention and treatment of SARS-CoV-2.

Keywords: Glyptostrobus pensilis; SARS-CoV-2; abietane-type diterpene; molecular docking.

MeSH terms

  • Abietanes / chemistry
  • Abietanes / pharmacology
  • COVID-19*
  • Cupressaceae*
  • Molecular Docking Simulation
  • Papain
  • Peptide Hydrolases
  • SARS-CoV-2

Substances

  • 3C-like proteinase, SARS-CoV-2
  • Papain
  • Abietanes
  • Peptide Hydrolases