Multi-epitope vaccine against nucleoprotein and envelopment polyprotein of Batai orthobunyavirus using molecular docking and molecular dynamics studies

Batai orthobunyavirus (BATV) is a mosquito-borne orthobunyavirus that affects both humans and animals, and currently no licensed vaccine is available. The aim of this study was to design a multi-epitope vaccine candidate against BATV using a computational vaccinology pipeline. Predicted B-cell and T-cell epitopes from the nucleoprotein and envelopment polyprotein were selected and assembled into a single construct using an adjuvant and suitable linkers. The final construct comprised 247 amino acids and was predicted to be antigenic with an antigenicity score of 0.7676, non-allergenic, and non-toxic. Population coverage analysis showed a global coverage of 97.2%. Physicochemical evaluation indicated a theoretical pI of 10, instability index of 23.18, aliphatic index of 78.66, and GRAVY value of - 0.252, suggesting a stable and hydrophilic profile. Molecular docking with TLR3 produced a docking score of - 1418.9, suggesting a favorable interaction. Molecular dynamics simulations for 100 ns further indicated the stability of the vaccine-TLR3 complex. Immune simulation predicted the ability of the construct to stimulate immune responses in silico, and in silico cloning analysis supported its expression feasibility. Overall, these findings suggest that the proposed multi-epitope construct has promising predicted immunological and structural properties; however, experimental validation is required to confirm its immunogenicity and protective efficacy.