Prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for COVID-19 infection with in silico study

Abstract

Coronavirus disease-2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus-2 attacking the lungs, which contain the most oxygen. The involvement of oxidative stress in the body and the role of antioxidant compounds, namely catechins, are thought to be able to prevent various diseases, including the COVID-19 infection virus. An in silico approach was employed between the catechins and the protein NADPH oxidase (Nox), followed by the coronavirus protease protein, to limit the generation of reactive oxygen species. This research using the in silico method seeks to predict the mechanism of action of catechin as a superoxide radical anion inhibitor and as an antiviral for COVID-19. This study carried out molecular docking simulations of catechin compounds against Nox and coronavirus proteases and then compared them with positive controls GKT136901 and remdesivir. The binding energy of catechin and Nox in a docking simulation is - 8.30 kcal/mol, which is somewhat lower than GKT136901's binding value of - 8.72 kcal/mol. Catechin and coronavirus proteases had binding energy of - 7.89 kcal/mol, which was greater than remdesivir's binding energy of - 7.50 kcal/mol. Based on in silico data, catechin as an antioxidant compound can be antiviral for COVID-19.

Keywords: Antioxidant; antiviral coronavirus disease-2019; catechin; in silico.

Figure 1

Results of FAD ligand redocking against Nox. FAD: Flavin adenine dinucleotide

Figure 2

Results of ligand redocking against coronavirus protease

Figure 3

Ligand positions on Nox: catechin (a) and GKT136901 (b)

Figure 4

Interaction Nox with ligands: catechin (a) and GKT136901 (b)

Figure 5

Ligand positions on coronavirus protease: catechin (a) and remdesivir (b)

Figure 6

Interaction coronavirus protease with ligand: catechin (a) and remdesivir (b)