Study of Inhibitors Against Novel Coronavirus by Molecular Modelling Tools


Keywords: Novel coronavirus, Molecular Docking, MD simulation, DFT (B3LYP).

How to Cite

Kumar, N. ., Shukla, A., Rawat, B. S., Joshi, R., B. Thapa, K., & Kumar, D. (2023). Study of Inhibitors Against Novel Coronavirus by Molecular Modelling Tools. Jordan Journal of Chemistry (JJC), 18(1), 1-11. Retrieved from


Abstract: In the present scenario, the novel coronavirus is the most dangerous virus for human beings; it is dangerous because, at present, no medicine is available to cure the disease it causes. The present study is based on computational drug design and tools for studying the interactions of potential small molecules with proteins of human SARS coronavirus. Molecular Docking and Molecular Dynamics (MD) simulations have been used to investigate the binding and stability between the ligand and the proteins. In the present work, we have used two ligands, alliin and eugenol, and their complex. Alliin is a sulfoxide, a natural constituent of fresh garlic (Allium sativum). Eugenol is found in various plants and spices like clove (Syzygiumaromaticum), ginger (Zingiber officinale), cinnamon (Cinnamomum verum), Tulsi (ocimumtenuiflorum), Vanillaplanifolia, etc. Both of them are natural compounds having various medicinal properties. They exhibit diverse pharmaceutical activities, including anti-cancer, anti-diabetes, anti-atherosclerosis, hepatoprotective and anti-inflammatory effects. Molecular Docking and Molecular dynamics results showed that the complex of alliin and eugenol has actively interacted with the 6LU7 protease of SARS-CoV2 (2019-n-CoV) coronavirus.