In silico evaluation of Glycyrrhiza glabra phytochemicals as potential inhibitors of SARS-CoV-2 main protease (3CLpro)

Viral infections remain a significant threat to global health, causing widespread morbidity and mortality. The continuous emergence of new viral strains and the limitations of current antiviral therapies highlight the urgent need for effective and safe treatment options. Herbal remedies, long used in traditional medicine, offer promising avenues for antiviral drug discovery. In this study, we explore the antiviral potential of phytoconstituents from Glycyrrhiza glabra (Yasthimadhu), a well-known medicinal herb with established therapeutic properties. Using in silico molecular docking techniques, we investigated the interaction of key bioactive compounds Glycyrrhizin, Shinflavanone, Hispaglabridin A, Glycyrrhetic acid, Glabiridin, and Shinpterocarpin with the SARS-CoV-2 main protease (3CLpro; PDB ID: 6LU7), a critical viral enzyme responsible for as predicted binding of SARS-CoV-2. Our findings reveal that these phytochemicals predicted binding and complex stability consistent with potential SARS-CoV-2 3CLpro inhibition, which warrants experimental validation. This study underscores the promise of Glycyrrhiza glabra phytoconstituents as potential SARS-CoV-2 3CLpro inhibitors, paving the way for further experimental validation and drug development.