The coronavirus disease 2019 main protease inhibitor from <i>Andrographis paniculata</i> (Burm.f) Ness

Abstract

The coronavirus disease 2019 (COVID-19) pandemic has attracted worldwide attention. <i>Andrographis paniculata</i> (Burm. f) Ness (AP) is naturally used to treat various diseases, including infectious diseases. Its Andrographolide has been clinically observed for anti-HIV and has also <i>in silico</i> tested for COVID-19 main protease inhibitors. Meanwhile, the AP phytochemicals content also provides insight into the molecular structures diversity for the bioactive discovery. This study aims to find COVID-19 main protease inhibitor from AP by the molecular docking method and determine the toxicity profile of the compounds. The results obtained two compounds consisting of flavonoid glycosides 5,4'-dihydroxy-7-O-<i>β</i> -D-pyran-glycuronate butyl ester and andrographolide glycoside <i>3-O-β-D</i>-glucopyranosyl-andrographolide have lower free binding energy and highest similarity in types of interaction with amino acid residues compared to its co-crystal ligands (6LU7) and Indinavir or Remdesivir. The toxicity prediction of the compounds also reveals their safety. These results confirm the probability of using AP phytochemical compounds as COVID-19 main protease inhibitors, although further research must be carried out.