Bridging Ayurveda and Bioinformatics: Unveiling the Antiviral Potential of Glycyrrhizic Acid Through Molecular Docking

Background: Ayurveda has a substantial collection of bioactive substances with potential therapeutic benefits, although their molecular processes frequently remain unexplored. Glycyrrhizic acid, a primary component of Glycyrrhiza glabra (Liquorice), was historically acknowledged for its antiviral characteristics. The integration of Ayurvedic expertise with bioinformatic techniques offers a novel method for the scientific validation of these substances. Aim: This study investigates the antiviral potential of Glycyrrhizic acid, a major bioactive constituent of G. glabra (Liquorice) widely employed in Ayurvedic medicine, through integrated computational and molecular docking analyses. Method: Molecular docking studies were performed against key viral targets, such as the Adenosine Triphosphate (ATP)-bound state of BiP (5E84), main protease (Mpro) (6LU7), spike receptor binding domain (6LZG), RNA-dependent RNA polymerase (6M71), spike glycoprotein (6VSB), NSP15 endonuclease (6VWW), Nsp9 RNA-binding protein (6W4B), papain like protease (6W9C), and neurominadase from H1N1 (5NZ4); which are involved in replication, proteolysis, and host-virus interactions were chosen because of their biological importance and structural availability in the Protein Data Bank. Result: Our results demonstrate that Glycyrrhizic acid exhibits superior binding affinity compared to the standard antiviral drug ribavirin, particularly against the spike receptor-binding domain (6LZG) with a docking score of -10.307 kcal/mol. These findings were confirmed by Molecular Mechanics/ Generalised Born Surface Area (MM-GBSA) calculations, which showed stable ligand-receptor complexes and advantageous binding free energy components. Conclusion: The potential of Glycyrrhizic acid as an antiviral drug is highlighted in this work, which also shows the value of combining contemporary bioinformatics techniques with Ayurvedic phytochemistry. The hypothesised antiviral pathways will be experimentally validated in future in vitro and in vivo research using the computational insights as a basis. Major Findings: Molecular docking analysis revealed that Glycyrrhizic acid exhibits strong binding affinity with key viral target proteins, indicating significant antiviral potential.