Identification of potential therapeutic phytocompounds targeting the G-glycoprotein of Nipah Virus: an in-silico study

Public health is seriously threatened by the highly pathogenic zoonotic Nipah virus (NIV). Since no effective medicines or vaccines exist, it is imperative to investigate potential therapeutic molecules against NIV. In this research, we concentrated on the G-glycoprotein of NIV as a potential therapeutic target. From seven medicinal plants renowned for their antiviral efficacy against NIV, we created a chemical library with 80 phytocompounds. The compounds were subjected to molecular docking, drug-likeliness properties, and toxicity analysis (ADMET). Based on good docking scores and ADMET properties, we opted for two compounds-Phyllnirurin (CID: 179963) and Diosgenin (CID: 99474). Post-docking analysis and molecular dynamics simulations validated the interactions and stability of the complexes formed between the protein and ligands. Finally, network pharmacology analysis demonstrates that these compounds interact with a wide range of host proteins. Therefore, these two phytocompounds in terms of lead candidates, have the potential to be key players in developing therapies against the Nipah virus, and future experimental validation is required.