The invention of candidate compounds from strychnine bush, pineapple and ginger as the main protease receptor inhibitor of covid-19 virus

ABSTRACT

The emerging coronavirus, Covid-19, has become a worldwide pandemic. The existence of the Covid-19 virus pandemic in the world demands the need to identify and characterize new drug candidates to address the health problem caused by the Covid-19 virus. This study aims to find candidate compounds from strychnine bush (Strychnos lucida), pineapple (Ananas comosus), and ginger (Zingiber officinale) acting as the Mpro receptor inhibitor on Covid-19 virus based on docking modeling. The docking process is carried out using a protein with the pdb code 6LU7, a crystal main protein protease (Mpro) of the Covid-19 which binds to the N3 molecule as an inhibitor based on computational tests. The docking process is conducted using N3 comparison, favipiravir, active metabolite remdesivir, and hydroxychloroquine. The docking result shows that the compounds, ananas 26, zingiberenol, and zingiberol have lower docking energy compared to native ligand (N3), favipiravir, active metabolite remdesivir, and hydroxychloroquine. Ananas 26 compound has the most hydrogen bonds with the Mpro active amino acid residue of the Covid-19 virus, namely HIS163, ASN142, ASP187, TYR54, and HIS41. This makes Ananas 26 more stable in binding pocket enzymes and more effective in inhibiting enzyme performance than other compounds and positive controls. Potential candidate compounds as SARS-CoV-2 Main Protease inhibitors, ananas 26 from pineapple and zingiberenol as well as zingiberol from ginger, can then undergo potential inhibitor tests by in vitro and in vivo methods on SARS-CoV-2. © 2020, Editorial board of Journal of Experimental Biology and Agricultural Sciences. All rights reserved.