Aug 2026· Discover Life· Vol 56· 0 citations· 108 references
TL;DR
The computationally designed vaccine meets all essential criteria and has shown immense potential to be an effective vaccine through in silico analysis, however, additional In-vitro and In-vivo validations are imperative.
Abstract
Livestock production is a major contributor to food security and livelihoods worldwide. Among the parasitic diseases affecting livestock, Taenia solium infection remains a significant veterinary and public health concern, causing substantial economic losses. Therefore, effective and affordable vaccine development is required for disease prevention and improved livestock health. A multi-epitopic chimeric vaccine for livestock against Taenia spp. was computationally designed using subtractive proteomics and immuno-informatics. Antigenic proteins were selected based on antigenicity, allergenicity, and physicochemical profiling. HTL, CTL, and B-cell epitopes were predicted and assembled into a chimeric structure along with a suitable adjuvant. Structure modeling and physical characteristics, such as docking tendency with TLRs, along with the immune stimulatory response, were analysed. Molecular dynamics simulations for the TLR4-Vaccine complexes were also done for 100 ns. Immune simulation and codon optimisation predicted immunogenicity and expression potential in E. coli. 11 epitopes were identified from 3 antigenic homologous proteins. A multiepitope chimeric vaccine was designed by adding β-defensin adjuvant to mount a robust immune response. The proposed vaccine construct had 272 Amino acid residues and a molecular weight of 28.94 kDa. Upon binding with TLR4 receptors, it establishes a stable conformation, and molecular dynamics simulations also demonstrated a dynamic interplay. A multi-epitope vaccine capable of disrupting the life cycle of Taenia species across all known hosts was designed. The computationally designed vaccine meets all essential criteria and has shown immense potential to be an effective vaccine through in silico analysis. However, additional In-vitro and In-vivo validations are imperative.
The rationally designed multi-epitope vaccine demonstrates robust theoretical potential to elicit comprehensive, long-lasting immunity in humans, although its safety and effectiveness require additional experimental validation.
Chenchen Yi, Yu Shen, Ye Luo et al.· Frontiers in Cellular and In...· 0 citations
Introduction Brucella spp. are Gram-negative bacteria accountable for brucellosis in immunocompromised individuals and livestock. Due to the slow-growing latent phenotype, current antibiotics are insufficient to treat the infection. The lack of an approved vaccine for human use against this pathogen represents a significant public health concern and indicates the urgent need for novel prophylactic interventions. Methodology In this study, the reverse vaccinology method was combined with pan-genome analysis to identify potential vaccine targets. Proteins have been screened for antigenicity, solubility, immunogenicity, and subcellular localization. B cell and T cell epitopes exhibiting high immunogenicity and solubility have been identified. Multi-epitope vaccine constructs have been evaluated and further analyzed depending on their physicochemical properties. Molecular docking, conformational dynamics, in silico cloning, and immune simulations were conducted to identify the optimal vaccine candidate. Results Four proteins, trigger factor, outer membrane protein assembly factor BamA, urease subunit beta (UreB), and urease subunit alpha (UreC1) were considered for potential vaccine targets. A total of 26 B cell and 97 T cell epitopes with notable immunogenicity and solubility have been shortlisted. Twelve multi-epitope vaccine constructs were generated, among which Vc7 has been chosen based on structural and physicochemical properties. Molecular docking analysis revealed a good correlation with 2FSE and 2Z65, which were further analyzed to reveal that Vc7 exhibited stronger binding affinity (−135.24 kcal/mol) towards 2FSE, mediated by hydrophobic contacts, salt bridges, and intermolecular hydrogen bonds, making it the ideal vaccine complex and validated through a 150 ns molecular dynamics simulation. In silico cloning established construct compatibility, and immune simulation confirmed Vc7’s potential to elicit T cell, B cell, antibody, and cytokine-mediated responses. Conclusion Vc7 has been identified as a structurally stable and highly immunogenic construct, suggesting its potential as a universal multi-epitope vaccine candidate for the prevention of brucellosis.
Rhitam Biswas, Swapno Surabhi Sinha, Aditi Roy et al.· Frontiers in Bioinformatics· 0 citations
Introduction Toxoplasma gondii can cause toxoplasmosis. It is an important type of pathogen within the broad category of emerging and re-emerging zoonoses. As an infectious disease featuring a complex multi-host transmission cycle, it poses an increasingly severe threat to global public health. No licensed vaccines are currently available for pets and humans, and thus a novel high-efficiency vaccine is urgently required. Methods Six antigens (GRA1, MIC17A, OWP2, LEA880, LEA870, and a hypothetical protein LEA530) representing different stages of the parasite lifecycle were selected from ToxoDB. T-cell and B-cell epitopes were predicted using immunoinformatics tools and screened based on antigenicity, allergenicity, and toxicity. The multi-epitope peptide (MEP1) was evaluated using molecular docking with Toll-like receptor 4 (TLR4) and immune simulation. The optimized sequence was expressed in HEK293T cells as a recombinant plasmid (MEP1-pcDNA3.1) and further evaluated in BALB/c mice. Results MEP1 contained 13 cytotoxic T lymphocyte epitopes, 16 helper T lymphocyte epitopes, and 12 B-cell epitopes, with a length of 732 amino acids and a predicted molecular weight of 75.73 kDa. The antigenicity score was 0.7343, and structural modeling indicated stable secondary and tertiary conformations. Molecular docking suggested strong binding affinity to TLR4. Immune simulation predicted increased B-cell and T-cell responses following vaccination. In vivo, MEP1-pcDNA3.1 immunization significantly increased serum IFN-γ levels (526.81 pg/mL) compared with PBS and pcDNA3.1 controls. Splenocyte proliferation was significantly enhanced in the MEP1-pcDNA3.1 group (SI = 1.58 ± 0.21) compared with PBS (1.10 ± 0.09) and pcDNA3.1 (1.12 ± 0.04) groups (P < 0.01). Following challenge with 5 × 10³ tachyzoites of the PLK strain, survival was markedly prolonged in vaccinated mice, whereas all control mice died within 2–4 days. Conclusion This study demonstrates an immunoinformatics-guided multi-epitope vaccine strategy against T. gondii, supported by in vivo immunogenicity and partial protective efficacy in a mouse model.
Wenyong Feng, Lu Sun, Chenglong Yang et al.· Frontiers in Immunology· 0 citations
The proposed multi-epitope vaccine shows promising immunological and structural properties, supporting its potential against S. typhimurium, pending experimental validation.
Mohammed Naveez Valathoor, A. P. Rajan· Scientific Reports· 0 citations
Human cytomegalovirus (CMV) is a globally widespread pathogen associated with significant morbidity in immunocompromised individuals. Despite its clinical importance, no licensed vaccine is currently available. This study aimed to design a rational multi-epitope vaccine candidate targeting CMV using an integrative approach combining immunoinformatics and structural biology. Viral proteins were screened to identify epitopes with high affinity for B cells, cytotoxic T cells (CTLs), and helper T cells (HTLs) using the Immune Epitope Database (IEDB). Selected epitopes were filtered according to their antigenicity and toxicity and then assembled into a chimeric construct incorporating an immunostimulatory adjuvant. The designed vaccine was evaluated for its physicochemical properties, validated by Ramchandran and ERRAT analyses. Molecular modeling demonstrated strong and stable interactions with key innate immunity receptors, including TLR7 and TLR9, interactions confirmed by molecular dynamics simulations. In silico immune simulation predicted a robust and durable immune response, characterized by high levels of IgM and IgG, as well as significant activation of CD4 + and CD8 + lymphocytes and innate immunity components. These results highlight the potential of the proposed multi-epitope construct as a promising vaccine candidate against HCMV. However, experimental validation is essential to confirm its immunogenicity, safety, and translational applicability.
O. P. Emmanuel, M. N. Y. Sandrine, Bilanda Danielle Claude et al.· Scientific Reports· 0 citations
Malaria associated with Plasmodium vivax is still one of the main public health concerns due to relapse-associated infections. Moreover, the absence of a broadly effective licensed vaccine makes the situation more alarming. In this scenario, epitope-based vaccine design helps to improve safety, immunogenicity, and population coverage. The integrated workflow of immune informatics and structural bioinformatics was used to establish a bivalent multi-epitope vaccine that targets pre-erythrocytic antigens, circumsporozoite protein (CSP), and thrombospondin-related adhesive protein (TRAP). Antigenicity, allergenicity, toxicity, and transmembrane topology were evaluated before epitope prediction. B-cell, MHC class I, and MHC class II epitopes were identified, screened, and their antigenic origins were suggested. The vaccine construct was assembled by using linkers and an adjuvant. Population coverage analysis, physicochemical characterization, three-dimensional structure prediction, refinement, and validation help to strengthen the goal. Molecular docking with Toll-like receptors (TLR2 and TLR4), immune response simulation, codon optimization, and in silico cloning were performed. The final construct was predicted to be antigenic, non-allergenic, nontoxic, and structurally stable, with broad global population coverage (98.8%). Docking analyses predicted potentially stable interactions with both TLR2 and TLR4. Immune simulation suggested coordinated innate and adaptive immune activation. The feasibility of expressing a protein was predicted using codon optimization and cloning analysis studies. The current study suggests a rationally engineered multi-epitope bivalent vaccine candidate against P. vivax, providing a base for future experimental validation.
Muharib Alruwaili, I. Alruwaili, Bayan Fallatah et al.· BMC Microbiology· 0 citations