Design of multi-epitope vaccine against porcine rotavirus using computational biology and molecular dynamics simulation approaches.

Publisher: BioMed Central Country of Publication: England NLM ID: 101231645 Publication Model: Electronic Cited Medium: Internet ISSN: 1743-422X (Electronic) Linking ISSN: 1743422X NLM ISO Abbreviation: Virol J Subsets: MEDLINE

Original Publication: [London] : BioMed Central, 2004-

Molecular Dynamics Simulation* ; Rotavirus*/immunology ; Rotavirus*/genetics ; Epitopes, T-Lymphocyte*/immunology ; Epitopes, T-Lymphocyte*/genetics ; Epitopes, T-Lymphocyte*/chemistry ; Computational Biology* ; Epitopes, B-Lymphocyte*/immunology ; Epitopes, B-Lymphocyte*/genetics ; Rotavirus Vaccines*/immunology ; Rotavirus Vaccines*/chemistry ; Rotavirus Vaccines*/genetics ; Rotavirus Infections*/prevention & control ; Rotavirus Infections*/immunology ; Rotavirus Infections*/virology ; Vaccines, Subunit*/immunology ; Vaccines, Subunit*/genetics ; Vaccines, Subunit*/chemistry ; Antigens, Viral*/immunology ; Antigens, Viral*/genetics ; Antigens, Viral*/chemistry; Animals ; Swine ; Molecular Docking Simulation ; Swine Diseases/prevention & control ; Swine Diseases/immunology ; Swine Diseases/virology ; Capsid Proteins/immunology ; Capsid Proteins/genetics ; Capsid Proteins/chemistry ; Vaccine Development ; Immunogenicity, Vaccine

Porcine Rotavirus (PoRV) is a significant pathogen affecting swine-rearing regions globally, presenting a substantial threat to the economic development of the livestock sector. At present, no specific pharmaceuticals are available for this disease, and treatment options remain exceedingly limited. This study seeks to design a multi-epitope peptide vaccine for PoRV employing bioinformatics approaches to robustly activate T-cell and B-cell immune responses. Two antigenic proteins, VP7 and VP8*, were selected from PoRV, and potential immunogenic T-cell and B-cell epitopes were predicted using immunoinformatic tools. These epitopes were further screened according to non-toxicity, antigenicity, non-allergenicity, and immunogenicity criteria. The selected epitopes were linked with linkers to form a novel multi-epitope vaccine construct, with the PADRE sequence (AKFVAAWTLKAAA) and RS09 peptide attached at the N-terminus of the designed peptide chain to enhance the vaccine's antigenicity. Protein-protein docking of the vaccine constructs with toll-like receptors (TLR3 and TLR4) was conducted using computational methods, with the lowest energy docking results selected as the optimal predictive model. Subsequently, molecular dynamics (MD) simulation methods were employed to assess the stability of the protein vaccine constructs and TLR3 and TLR4 receptors. The results indicated that the vaccine-TLR3 and vaccine-TLR4 docking models remained stable throughout the simulation period. Additionally, the C-IMMSIM tool was utilized to determine the immunogenic triggering capability of the vaccine protein, demonstrating that the constructed vaccine protein could induce both cell-mediated and humoral immune responses, thereby playing a role in eliciting host immune responses. In conclusion, this study successfully constructed a multi-epitope vaccine against PoRV and validated the stability and efficacy of the vaccine through computational analysis. However, as the study is purely computational, experimental evaluation is required to validate the safety and immunogenicity of the newly constructed vaccine protein.
(© 2024. The Author(s).)

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32202760 Youth Program of the National Natural Science Foundation of China; 2019KJ032 Research Project of Tianjin Education Commission

Keywords: Bioinformatics; Molecular dynamic simulation; Multi-epitope vaccine; Porcine Rotavirus

0 (Epitopes, T-Lymphocyte)
0 (Epitopes, B-Lymphocyte)
0 (Rotavirus Vaccines)
0 (Vaccines, Subunit)
0 (Antigens, Viral)
0 (Capsid Proteins)

Date Created: 20240722 Date Completed: 20240723 Latest Revision: 20250424

20250425

PMC11264426

10.1186/s12985-024-02440-9

39039549