Evaluation of the Antiviral Potentials Of Selected Compounds of Nigella sativa, Zingiber officinale and Allium sativum Against SARS-COV-2 Viral Main Protease

Background : This study investigates the antiviral potential of compounds derived from Nigella sativa (black seed), Zingiber officinale (ginger), and Allium sativum (garlic) against the SARS-CoV-2 main protease, an essential enzyme for viral replication. Objective : To perform molecular docking analysis of selected natural compounds and evaluate their binding affinities compared to the known antiviral agent chloroquine. Methods : Nine ligands were docked with the SARS-CoV-2 main protease using AutoDock and Python Molecular Viewer. The ligands included: Nigella sativa: Dithymoquinone, Thymoquinone, Thymol, Thymohydroquinone Zingiber officinale: Gingerenone A, 6-Gingerol Allium sativum: Allicin, Diallyl-disulfide Binding energies, inhibition constants, and protein-ligand interactions were analyzed. Results : Dithymoquinone exhibited the highest binding energy of 7.39 kcal/mol and the lowest inhibition constant of 3.84 μM, significantly outperforming chloroquine, which had a binding energy of 5.33 kcal/mol and an inhibition constant of 124.62 μM. Key interactions were noted at Serine 158. Conclusion : Dithymoquinone demonstrates superior potential as an antiviral agent against SARS-CoV-2, highlighting the efficacy of natural compounds in antiviral strategies. This analysis provides valuable insights into the development of natural antiviral therapeutics.