Computer-Aided Multi-Epitope based Vaccine Design against Monkeypox Virus Surface Protein A30L: An Immunoinformatics Approach

Abstract Monkeypox is a viral zoonotic illness resembling smallpox. It was a national epidemic, primarily in Africa, but has lately spread around the world, and as a result, it could evolve into a global pandemic in a relatively short amount of time. So, a multi-epitope vaccine capable of eliciting an immune response against MPXV by exploiting cell envelope protein as a target was therefore designed and created to generate a novel vaccination that is both effective and nearly devoid of adverse effects. The constructed vaccine has T-cell and B-cell epitopes from A30L protein that are highly antigenic, non-allergenic, non-toxic, conserved, and non-homologous. Consequently, they should be able to offer robust protection against the virus. Protein-protein docking was used to foretell the most effective vaccine design by docking with Toll-like receptors (TLR) 2, 3, 4, 6, and 8. In the end, the MD simulation and the immune simulation of the ideal vaccine construct both predicted positive outcomes. Ultimately, In Silico cloning will be employed to construct a vaccine in a large-scale production approach. Additionally, if in vivo and in vitro experiments yield positive results, our results provide an epitope-based peptide fragment that might be a promising entrant for the creation of a vaccine against the monkeypox virus.