Proteome-wide immunoinformatics and molecular dynamics reveal a multi-epitope vaccine construct targeting Nipah virus glycoprotein G

Nipah virus is a zoonotic microbe responsible for causing sporadic outbreaks characterized by high mortality and morbidity rates, along with severe neurological manifestations associated with the brain and spinal cord. Till now, no licensed vaccines or antiviral treatments are commercially available for this pathogen. To address these issues, this research study employed an integrated immunoinformatics and biophysics approach for the rational design of a multi-epitope subunit vaccine. The study commenced with the complete proteome retrieval of the targeted virus, followed by immunoinformatics analysis to identify potential vaccine candidate proteins. After rigorous scrutiny, Glycoprotein G was finalized for B cell-mediated T cell epitope prediction. Based on immunoinformatic analyses, only highly antigenic, water-soluble, non-allergenic epitopes (GIKQGDTLY, RPKLFAVKI, AVKPKSNGG) were retained and combined with suitable linkers and adjuvants to design multiple chimeric vaccine constructs. Out of all the designed constructs, the most stable and highly immunogenic vaccine prototype was selected and docked with three immune receptors, i.e., TLR3, TLR4, and TLR7. Highly negative docking scores, i.e., − 91.6 + /− 7.3, − 76.1 + /− 3.6, − 51.7 + /− 14.0 with TLR3, TLR4, and TLR7, along with stable curves obtained via Molecular Dynamics (MD) Simulation and Post-MD Simulation analyses, depict robust binding interactions between the vaccine and immune receptors. In silico cloning and virtual immune simulation further testify to these findings; however, future experimental validation remains critical to validate the vaccine’s efficacy and safety.