Computational design of a multiepitope vaccine targeting VP1 and VP2 capsid proteins of simian virus 40 (SV40) for enhanced immune activation

Abstract Objectives This study aimed to design and evaluate a computationally constructed multiepitope vaccine targeting Simian Virus 40 (SV40) by predicting and selecting immunogenic B-cell and T-cell epitopes derived from the VP1 and VP2 capsid proteins using bioinformatics approaches. Methods B and T-cell epitopes from VP1 and VP2 were predicted and screened for antigenicity, non-allergenicity, and non-toxicity. Structural modeling and validation were performed using PSIPRED, trRosetta, and a Ramachandran plot. Population coverage was assessed using the IEDB. Molecular docking with TLR3 and TLR5, immune simulations, in silico cloning, and molecular dynamics simulations were used to evaluate binding, expression, and structural stability. Results Molecular docking with human receptors TLR3 and TLR5, revealing strong binding affinities of −1,008.3 kcal/mol and −1,309.2, and further validated using MD simulation analysis. The in silico expression analysis, performed using the SnapGene tool, indicated high expression levels in the pBR322 vector. The immune simulation analysis showed that the vaccine has a high capacity to induce an immune response in the host. Conclusions The designed vaccine demonstrated high immunogenic potential; further in vitro and in vivo studies are needed to verify the antigenic potential and safety of the designed vaccine.