Potential Leads from Liquorice Against SARS-CoV-2 Main Protease using Molecular Docking Simulation Studies

Area of Science:

• Pharmacology
• Computational Chemistry
• Virology

Background:

• The global pandemic of SARS-CoV-2 (COVID-19) currently lacks approved antiviral drugs or vaccines.
• Traditional Chinese Medicine suggests liquorice (Glycyrrhiza species) may help combat COVID-19.

Purpose of the Study:

• To identify potential COVID-19 inhibitors from liquorice using molecular docking.
• To evaluate the binding affinity of liquorice compounds against the SARS-CoV-2 main protease (Mpro).

Main Methods:

• Molecular docking simulations were performed using Autodock Vina software.
• Twenty bioactive compounds from liquorice were docked against the COVID-19 Mpro (PDB ID: 6LU7).

Main Results:

• Six liquorice compounds exhibited significant affinity for the Mpro target.
• Glycyrrhizic acid (-8.6 Kcal/mol) and isoliquiritin apioside (-7.9 Kcal/mol) showed the highest binding energies.
• Other compounds like glyasperin A, liquiritin, 1-methoxyphaseollidin, and hedysarimcoumestan B also displayed comparable inhibitory potential.

Conclusions:

• Compounds with oxane and chromenone rings, substituted with a hydroxyl 3-methylbut-2-enyl group, are promising for COVID-19 drug development.
• Liquorice-derived compounds represent a potential source for novel antiviral therapies against SARS-CoV-2.