Performance of ginger constituents against SARS-CoV-2 virus: A therapeutic and theoretical approach

Abstract

In the present research, ginger extracted compounds, namely; Gingerol {(1-[4′-hydroxy-3′-methoxyphenyl]-5-hydroxy-3-decanone} (1), Zingerone {(4-(4-Hydroxy-3-methoxyphenyl)-2-butanone)} (2), and Shogoals {(E)-1-(4-Hydroxy-3- methoxyphenyl) dec-4-en-3-one)} (3) have been investigated as SARS-Cov-2 inhibitors. The interaction of extracted compounds with the virus's spikes may restrict the virus's reproduction or give time to the body's immune system to detect viruses, consequently producing appropriate antibodies. Gaussian 09 with a 6-311G (d, p) basis set, UCA FUKUI, MGL implement, DSV, and LigPlus software were utilized. The active sites for adsorption were identified using the total electron density (TED), FUKUI function, and Millikan charges. Furthermore, docking analysis clearly showed that the inhibition of viral replication depends on binding energy (Eb) and ligand efficiency (LE). A docking study revealed that the inhibition ability of the studied compounds on SARS-CoV-2 was in the order of 2 > 3 > 1.

Keywords

• SARS-CoV-2
• Ginger
• DFT
• Docking
• Fukui