Bioinformatics and immunoinformatics approach to develop potent multi-peptide vaccine for coxsackievirus B3 capable of eliciting cellular and humoral immune response

• Published in: International journal of biological macromolecules 2023-06, Vol.239, p.124320-124320, Article 124320
• Main Authors: Ullah, Atta, Waqas, Muhammad, Aziz, Shahkaar, Rahman, Sadeeq ur, Khan, Sara, Khalid, Asaad, Abdalla, Ashraf N., Uddin, Jalal, Halim, Sobia Ahsan, Khan, Ajmal, Al-Harrasi, Ahmed
• Format: Article
• Language: English
• Subjects: B-cell epitopes; Bio/immunoinformatics; CD8+/CD4+ T-cell; Computational Biology; Coxsackievirus B serotypes; Coxsackievirus B3; Epitopes, B-Lymphocyte; Epitopes, T-Lymphocyte - chemistry; Humans; Immunity, Humoral; Molecular Docking Simulation; Multi-epitope vaccine; Myocarditis; Vaccines, Subunit
• ISSN: 0141-8130; 1879-0003
• DOI: 10.1016/j.ijbiomac.2023.124320

Coxsackievirus B3 (CVB3) is a viral pathogen of various human disorders with no effective preventative interventions. Herein, we aimed to design a chimeric vaccine construct for CVB3 using reverse vaccinology and immunoinformatics approaches by screening the whole viral polyprotein sequence. Firstly, screening and mapping of viral polyprotein to predict 21 immunodominant epitopes (B-cell, CD8+ and CD4+ T-cell epitopes), fused with an adjuvant (Resuscitation-promoting factor), appropriate linkers, HIV-TAT peptide, Pan DR epitope, and 6His-tag to assemble a multi-epitope vaccine construct. The chimeric construct is predicted as probable antigen, non-allergen, stable, possess encouraging physicochemical features, and indicates a broader population coverage (98 %). The tertiary structure of the constructed vaccine was predicted and refined, and its interaction with the Toll-like receptor 4 (TLR4) was investigated through molecular docking and dynamics simulation. Computational cloning of the construct was carried out in pET28a (+) plasmid to guarantee the higher expression of the vaccine protein. Lastly, in silico immune simulation foreseen that humoral and cellular immune responses would be elicited in response to the administration of such a potent chimeric construct. Thus, the design constructed could vaccinate against CVB3 infection and various CVB serotypes. However, further in vitro/in vivo research must assess its safety and effectiveness.