Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach

J Biomol Struct Dyn. 2021 Jun;39(9):3092-3098. doi: 10.1080/07391102.2020.1760136. Epub 2020 May 5.


SARS-CoV-2 virus which caused the global pandemic the Coronavirus Disease- 2019 (COVID-2019) has infected about 1,203,959 patients and brought forth death rate about 64,788 among 206 countries as mentioned by WHO in the month of April 2020. The clinical trials are underway for Remdesivir, an investigational anti-viral drug from Gilead Sciences. Antimalarial drugs such as Chloroquine and Hydroxychloroquine derivatives are being used in emergency cases; however, they are not suitable for patients with conditions like diabetes, hypertension and cardiac issues. The lack of availability of approved treatment for this disease calls forth the scientific community to find novel compounds with the ability to treat it. This paper evaluates the compound Andrographolide from Andrographis paniculata as a potential inhibitor of the main protease of SARS-COV-2 (Mpro) through in silico studies such as molecular docking, target analysis, toxicity prediction and ADME prediction. Andrographolide was docked successfully in the binding site of SARS-CoV-2 Mpro. Computational approaches also predicts this molecule to have good solubility, pharmacodynamics property and target accuracy. This molecule also obeys Lipinski's rule, which makes it a promising compound to pursue further biochemical and cell based assays to explore its potential for use against COVID-19.Communicated by Ramaswamy H. Sarma.

Keywords: Andrographolide; SARS-CoV-2; SWISS-bioinformatics; in silico studies; plant compound.

MeSH terms

  • COVID-19*
  • Computer Simulation
  • Diterpenes
  • Humans
  • Molecular Docking Simulation
  • Peptide Hydrolases
  • SARS-CoV-2*


  • Diterpenes
  • andrographolide
  • Peptide Hydrolases