In Silico Screening of Phytochemicals from Chrysopogonzizanioides Targeting Key Proteins of Japanese Encephalitis Virus

Abstract

Japanese Encephalitis Virus (JEV) is spread by mosquitoes and it is a major infection risk for people in Asia. Existing vaccines are good at preventing disease, but due to new viral forms, additional strategies are now required for treatment. For this study, molecule screening was performed virtually using Chrysopogonzizanioides’ compounds against vital JEV proteins like NS2B/NS3 protease (PDB ID: 4r8t) and the envelope glycoprotein (PDB ID: 3p54). A total of 253 phytochemicals were picked, reduced for energy and put into PDBQT format using AutoDock Vina in PyRx for docking. comTarget proteins were built by improving the structure and performing flexible docking simulations latently. Bonds between molecules were examined to choose inviting interactions for drug development. Some of the compounds showed good binding and ligand IMPHY012701 showed the strongest connections against both targets which suggests it might work as a dual-action inhibitor. These results serve as a base for making plant-derived drugs for JEV and prove how structure-based virtual screening can speed up finding new drugs.

Keywords: Chrysopogonzizanioides, Japanese Encephalitis Virus (JEV), NS2B/NS3 protease inhibition, Plant-derived antivirals, Virtual screening.

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