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<p>Visceral leishmaniasis (VL), caused by <i>Leishmania donovani</i>, continues to pose a public health challenge, particularly in the Indian subcontinent. This warrants the need for a prophylactic vaccine; hence, a comprehensive immunoinformatics approach was employed to identify B-cell and T-cell epitopes from the parasite’s Protein Disulfide Isomerase (PDI), a known virulence factor. Strong CD8 + epitopes (RTAAGIASY, FLATAVLDY, SVAAFVEKY) and a CD4 + epitope (VKRFLATVA) were selected based on MHC-binding affinity, immunogenicity, and conservation across <i>Leishmania</i> species. In addition, four linear B-cell epitopes were predicted using six classical algorithms. All selected epitopes were confirmed to be non-allergenic and non-toxic. Molecular docking and 100 ns molecular dynamics simulations demonstrated high-affinity binding and structural stability of HLA-epitope complexes, particularly FLATAVLDY with HLA-B∗15:01. These findings support the feasibility of designing a multi-epitope subunit vaccine targeting PDI for long-term VL control.</p>

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Immunoinformatics-Driven Identification of Conserved Multi-Epitope Vaccine Candidates from PDI Protein of Leishmania Donovani for Visceral Leishmaniasis

  • 期刊论文

  • 发表日期：

    2026年2月25日

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  • Perwez Alam,
  • Saurabh Kumar Jha,
  • Nikhil Kirtipal,
  • Ali Akhtar,
  • Fowad Khurshid

摘要

Visceral leishmaniasis (VL), caused by Leishmania donovani, continues to pose a public health challenge, particularly in the Indian subcontinent. This warrants the need for a prophylactic vaccine; hence, a comprehensive immunoinformatics approach was employed to identify B-cell and T-cell epitopes from the parasite’s Protein Disulfide Isomerase (PDI), a known virulence factor. Strong CD8 + epitopes (RTAAGIASY, FLATAVLDY, SVAAFVEKY) and a CD4 + epitope (VKRFLATVA) were selected based on MHC-binding affinity, immunogenicity, and conservation across Leishmania species. In addition, four linear B-cell epitopes were predicted using six classical algorithms. All selected epitopes were confirmed to be non-allergenic and non-toxic. Molecular docking and 100 ns molecular dynamics simulations demonstrated high-affinity binding and structural stability of HLA-epitope complexes, particularly FLATAVLDY with HLA-B∗15:01. These findings support the feasibility of designing a multi-epitope subunit vaccine targeting PDI for long-term VL control.