Computational studies of antiviral properties of curry powder water extract against Norovirus infection Weerarathne H.K., Sooriyawansha A.M.S.C., Jayawardena P.A.S.N.P., Kumarathunga P.G.J.D., Dananjaya P.D.H., Sandaruwan W.A.M., Dahanayake J.N.*, Kadigamuwa C.C.* Department of Chemistry, University of Kelaniya, Sri Lanka *Corresponding author e-mail: cckadigamuwa@kln.ac.lk
*jayangikadh@kln.ac.lk
Online Published on 14 March, 2024. Abstract Curry powder is a mixture of ground spices that are typically used to enhance flavor, aroma, color, and consistency in curries. The Sri Lankan roasted curry powder “bedapu thuna paha ” consists of coriander seeds (Coriandrum sativum L.), cumin seeds (Cuminum cyminum), fennel seeds (Foeniculum vulgare Mill.), cinnamon sticks (Cinnamomum zeylanicum) and curry leaves (Murraya koenigii) as the main ingredients. Norovirus (NoV) is a single-stranded RNA virus belonging to the family Caliciviridae. The P domain capsid protein of this virus plays an important role in the host immune response and receptor recognition because when protruding domain 1 binds with receptor molecules, it is easy to penetrate the host cell. Therefore, twenty potential ligands contained in the curry powder decoction, which were identified through literature review, were docked to the active site in the P domain from norovirus strain saga4 in complex with HBGA, and Mahanimbine, Mahanine, and Fenchone ligands binding energies were greater than -6.00 kcal/mol. According to these interactions between ligands and the protein, which were given binding energies greater than -6.00 kcal/mol, only the Mahanine ligand interacted with the highest number of amino acids in the binding pocket compared to the other two ligands (Asp374, His347, Gly346) and this ligand was subjected to Molecular Dynamics (MD) simulations. MD simulations were performed on the protein-ligand complex for 10 ns using the CHARMM36 force field. Rg, RMSD. The RMSF results indicated the stability of the protein-ligand complex throughout the simulation time and suggested that Mahanine phytochemical may be used as a potential anti-virus agent against Norovirus. Top Keywords Curry powder, Mahanine, Molecular docking, Molecular dynamic, Norovirus. Top |