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<p><i>Blastocystis</i> sp. is a neglected, globally prevalent intestinal parasite infecting over one billion people with no available vaccine. This study describes an immunoinformatics framework for developing a multi-epitope subunit vaccine against α-L-fucosidase from <i>Blastocystis</i> sp. Immunogenic B-cell and T-cell epitopes were identified through systematic prediction and rigorous allergenicity, toxicity, and human homology screening. Epitopes were assembled into a vaccine with human β-defensin-3 as an N-terminal adjuvant. The vaccine displayed favorable physicochemical properties including optimal molecular weight (~ 38&#xa0;kDa), stability index (&lt; 40) and negative GRAVY score. Population coverage analysis achieved 97.13% global coverage with 24.75 epitope-HLA hits per individual and a PC90 of 14.42. Structural validation of predicted 3D structure using Ramachandran analysis (99.7% residues in favored regions) and ProSA-web evaluation (Z-score: − 5.07) confirmed high-quality tertiary structure. Molecular docking revealed extensive binding with TLR-4, MHC Class I, and MHC Class II receptors, with interface areas of 1379–2198 Å<sup>2</sup> and 13–19 hydrogen bonds per complex. VD-MM/GBSA analysis reported favorable binding energies (− 295 to − 370&#xa0;kcal/mol), while NMA confirmed appropriate dynamic flexibility for biological activity. Immune simulations predicted robust humoral and Th1-biased cellular responses with sustained IgG/IgM antibody production and maintained immune homeostasis. In silico cloning into pET-28a( +) showed optimal codon adaptation (CAI: 0.97) and GC content (53.31%), providing a pathway toward experimental validation of the first Blastocystis vaccine.</p> Graphical abstract <p></p>

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Computational design and validation of a multi-epitope subunit vaccine against the neglected parasite blastocystis sp.

  • 期刊论文

  • 发表日期：

    2026年7月11日

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  • Amirtesh Raghuram,
  • Gayathri Mahalingam

摘要

Blastocystis sp. is a neglected, globally prevalent intestinal parasite infecting over one billion people with no available vaccine. This study describes an immunoinformatics framework for developing a multi-epitope subunit vaccine against α-L-fucosidase from Blastocystis sp. Immunogenic B-cell and T-cell epitopes were identified through systematic prediction and rigorous allergenicity, toxicity, and human homology screening. Epitopes were assembled into a vaccine with human β-defensin-3 as an N-terminal adjuvant. The vaccine displayed favorable physicochemical properties including optimal molecular weight (~ 38 kDa), stability index (< 40) and negative GRAVY score. Population coverage analysis achieved 97.13% global coverage with 24.75 epitope-HLA hits per individual and a PC90 of 14.42. Structural validation of predicted 3D structure using Ramachandran analysis (99.7% residues in favored regions) and ProSA-web evaluation (Z-score: − 5.07) confirmed high-quality tertiary structure. Molecular docking revealed extensive binding with TLR-4, MHC Class I, and MHC Class II receptors, with interface areas of 1379–2198 Å2 and 13–19 hydrogen bonds per complex. VD-MM/GBSA analysis reported favorable binding energies (− 295 to − 370 kcal/mol), while NMA confirmed appropriate dynamic flexibility for biological activity. Immune simulations predicted robust humoral and Th1-biased cellular responses with sustained IgG/IgM antibody production and maintained immune homeostasis. In silico cloning into pET-28a( +) showed optimal codon adaptation (CAI: 0.97) and GC content (53.31%), providing a pathway toward experimental validation of the first Blastocystis vaccine.

Graphical abstract