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Purpose <p>To address the unmet need for a prophylactic therapy against BK polyomavirus (BKPV) in transplant recipients, this study employed a mechanism-based computational approach to design a multi-epitope chimeric nanoparticle (CNP) vaccine, predicting its biopharmaceutical and immunological profile.</p> Methods <p>A comprehensive computational biopharmaceutics pipeline was implemented. Conserved and immunodominant B-cell, helper T-lymphocyte (HTL), and cytotoxic T-lymphocyte (CTL) epitopes from all major BKPV proteins were identified using immunoinformatic tools. Epitopes were rigorously validated for antigenicity, safety, global population coverage, and cross-reactivity potential against JC polyomavirus. A multi-epitope construct, fused with immune-potentiating peptides, was designed and displayed on an Encapsulin nanocage via the SpyTag/SpyCatcher system to create a targeted delivery platform.</p> Results <p>Molecular docking and dynamics simulations demonstrated stable, high-affinity binding of the vaccine construct and the CNP with Toll-like receptors 2 and 4, predicting effective innate immune recognition. In silico immune simulation forecasted robust and durable humoral and cellular immune responses upon administration.</p> Conclusions <p>This integrated computational study provides a mechanistic rationale for a novel CNP vaccine candidate against BKPV. The predicted stability, immunogenicity, and targeted delivery potential establish a strong foundation for subsequent in vitro and in vivo development, aligning with the translation of computational design into biopharmaceutical products.</p> Graphical Abstract <p>The roadmap of chimeric nanoparticle BKPV vaccine designing. This picture originally created by BioRender and PowerPoint elements tools.</p> <p></p>

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Computational Design and Biopharmaceutical Evaluation of a Chimeric Nanoparticle Vaccine for Targeted Delivery against BK Polyomavirus

  • 期刊论文

  • 发表日期：

    2026年5月11日

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  • Amin Zahmatkesh,
  • Seyed Nooreddin Faraji,
  • Seyed Younes Hosseini,
  • Ramin Yaghobi

摘要

Purpose

To address the unmet need for a prophylactic therapy against BK polyomavirus (BKPV) in transplant recipients, this study employed a mechanism-based computational approach to design a multi-epitope chimeric nanoparticle (CNP) vaccine, predicting its biopharmaceutical and immunological profile.

Methods

A comprehensive computational biopharmaceutics pipeline was implemented. Conserved and immunodominant B-cell, helper T-lymphocyte (HTL), and cytotoxic T-lymphocyte (CTL) epitopes from all major BKPV proteins were identified using immunoinformatic tools. Epitopes were rigorously validated for antigenicity, safety, global population coverage, and cross-reactivity potential against JC polyomavirus. A multi-epitope construct, fused with immune-potentiating peptides, was designed and displayed on an Encapsulin nanocage via the SpyTag/SpyCatcher system to create a targeted delivery platform.

Results

Molecular docking and dynamics simulations demonstrated stable, high-affinity binding of the vaccine construct and the CNP with Toll-like receptors 2 and 4, predicting effective innate immune recognition. In silico immune simulation forecasted robust and durable humoral and cellular immune responses upon administration.

Conclusions

This integrated computational study provides a mechanistic rationale for a novel CNP vaccine candidate against BKPV. The predicted stability, immunogenicity, and targeted delivery potential establish a strong foundation for subsequent in vitro and in vivo development, aligning with the translation of computational design into biopharmaceutical products.

Graphical Abstract

The roadmap of chimeric nanoparticle BKPV vaccine designing. This picture originally created by BioRender and PowerPoint elements tools.