Exploring B and T-cell epitopes for constructing a Novel Multiepitope vaccine to combat emerging Monkeypox infection: A Reverse Vaccinology approach

Background While the whole mankind is resurrecting from the recent Covid-19 pandemic, new cases of the monkeypox virus have been reported inflicting serious threats to the public health. Monkeypox is a newly emerging, zoonotic orthopoxvirus having similar symptoms as that of the smallpox. So far, no approved treatment and therapeutics are in line to fight the infection. Methodology Therefore, in the present study, we have deployed a computational pipeline. We have retrieved the helper T-cell lymphocytes, cytotoxic T-cell and B-cell inducing epitopes by targeting the cell surface binding protein of the virus and further filtered the high-quality peptides based on their immunogenicity, antigenicity and allergenicity. After subsequent steps, we constructed and validated the tertiary structure of vaccine and analyzed its molecular interactions with toll like receptor-2 (TLR-2) and toll like receptor-4 (TLR-4) through molecular docking and the atomic movements and stability through molecular dynamics simulation approach. Moreover, C-IMMSIM server was used to evaluate the immune response triggering capacity of the chimeric vaccine through the immunoglobin profile. Conclusion The conducted in silico study concludes that the surface protein of monkeypox virus is one of the major culprit antigens in mediating the disease. Hence, our study will aid in the better formulation of vaccines in future by targeting the suitable drug or vaccine candidates.