Abstract

MOLECULAR DOCKING AND STRUCTURAL VALIDATION OF A MULTI-EPITOPE VACCINE CONSTRUCT TARGETING EPSTEINBARR VIRUS VIA COMPUTER-BASED METHODS

*Mr. Jayaseelan K., Dr. Senthil Kumar SK., Mr. Mani Raj S., Ms. Udhaya Lakshmi R., Mr. Vasanth Kumar R., Mr. Vimal Raj M., Mr. Vinoth J.

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Abstract

The Epstein-Barr Virus (EBV) is associated with various malignancies, including Burkitt's lymphoma and nasopharyngeal carcinoma. Due to this widespread impact, an effective messenger RNA (mRNA) vaccine is paramount to help curb its spread, further underscoring the need for its development. Cytotoxic T lymphocyte (CTL), helper T lymphocyte (HTL), and B-cell epitopes were predicted using online immunoinformatics tools. The most antigenic and non- allergenic epitopes were linked using appropriate linkers and fused with an adjuvant (e.g., β-defensin or TLR agonist) to enhance immunogenicity. The 3D structure of the vaccine construct was modeled, refined, and validated using tools such as Swiss model, IEDB, Toxinpred, and uniport. Molecular docking was conducted between the vaccine construct and immune receptors, particularly Toll-like receptors (TLRs) such as TLR2, TLR4, and TLR5, using Autodock Vina. The binding affinity, hydrogen bonding, and interaction energies were analyzed to assess the stability of vaccine-receptor complexes.

Keywords: Epstein Barr Virus; multi-epitopes mRNA vaccine; molecular docking; allergic epitopes.