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Abstract <p>The rational design of vaccines requires not only the prediction of immunogenic epitopes but also the thorough evaluation of the structural stability of candidates and their ability to efficiently interact with innate immunity receptors. The stability of four vaccine candidates and their complexes with Toll-like receptors was evaluated by molecular dynamics simulations using the Gromacs-2023 program package. The structures of complexes of the chimeric protein candidates for a vaccine against dengue virus with extracellular domains (ectodomains) of the human Toll-like receptors TLR4 and TLR8 were determined by molecular docking simulations using the ZDOCK server. The affinity of the complexes was assessed with the PRODIGY server.</p>

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Stability of Vaccine Candidates for Prevention of Dengue Fever and Their Complexes with Toll-Like Receptors Calculated by Molecular Dynamics

  • 期刊论文

  • 发表日期：

    2025年12月25日

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  • A. A. Chernyavsky,
  • V. I. Timofeev,
  • A. A. Tulenev,
  • A. S. Ivanovsky,
  • Yu. V. Kordonskaya,
  • M. A. Marchenkova,
  • Yu. V. Pisarevsky,
  • Yu. A. Dyakova

摘要

Abstract

The rational design of vaccines requires not only the prediction of immunogenic epitopes but also the thorough evaluation of the structural stability of candidates and their ability to efficiently interact with innate immunity receptors. The stability of four vaccine candidates and their complexes with Toll-like receptors was evaluated by molecular dynamics simulations using the Gromacs-2023 program package. The structures of complexes of the chimeric protein candidates for a vaccine against dengue virus with extracellular domains (ectodomains) of the human Toll-like receptors TLR4 and TLR8 were determined by molecular docking simulations using the ZDOCK server. The affinity of the complexes was assessed with the PRODIGY server.