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Immunoinformatics Approach: Developing a Multi-Epitope Vaccine With Novel Carriers Targeting Monkeypox Virus Publisher Pubmed



Nejabat S1, 2 ; Khomartash MS3 ; Mohammadimehr M4, 5 ; Adloo Z2, 6 ; Zanchi FB7 ; Ghorbani M8 ; Nezafat N2, 9
Authors
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Authors Affiliations
  1. 1. Science and Technology Research Center, AJA University of Medical Sciences, Tehran, Iran
  2. 2. Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran
  3. 3. Medical Biotechnology Research Center, AJA University of Medical Sciences, Tehran, Iran
  4. 4. Infectious Diseases Research Center, AJA University of Medical Sciences, Tehran, Iran
  5. 5. Department of Laboratory Sciences, Faculty of Paramedicine, AJA University of Medical Sciences, Tehran, Iran
  6. 6. Department of Laboratory Sciences, School of Paramedical Sciences, Shiraz University of Medical Sciences, Shiraz, Iran
  7. 7. Laboratorio de Bioinformatica e Quimica Medicinal (LABIOQUIM), Fundacao Oswaldo Cruz Rondonia, Porto Velho, Brazil
  8. 8. Department of Medical Laboratory Sciences, School of Allied Medical Sciences, AJA University of Medical Sciences, Tehran, Iran
  9. 9. Department of Pharmaceutical Biotechnology, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran

Source: FASEB Journal Published:2024


Abstract

Since May 2022, the global spread of monkeypox virus (MPXV) has presented a significant threat to public health. Despite this, there are limited preventive measures available. In this study, different computational tools were employed to design a multi-epitope vaccine targeting MPXV. Three key MPXV proteins, M1R, B6R, and F3L, were chosen for epitope selection, guided by bioinformatic analyses to identify immunodominant epitopes for T- and B-cell activation. To enhance immune stimulation and facilitate targeted delivery of the vaccine to specific cells, the selected epitopes were linked to novel carriers, including the extracellular domain of cytotoxic T lymphocyte–associated antigen 4 (CTLA-4), a 12-mer Clec9a binding peptide (CBP-12), and a Toll-like receptor 2 (TLR2) peptide ligand. The designed vaccine construct exhibited strong antigenicity along with nonallergenic and nontoxic properties, with favorable physicochemical characteristics. The validated vaccine's tertiary structure underwent evaluation for interactions with CD80/86, Clec9a, and TLR2 through molecular docking and molecular dynamics simulation. The results ensured the vaccine's stability and high affinity for the aforementioned receptors. In silico immune simulations studies revealed robust innate and adaptive immune responses, including enhanced mucosal immunity essential for protection against MPXV. Ultimately, the DNA sequence of the vaccine construct was synthesized and successfully cloned into the pET-22b(+) vector. Our study, through integration of computational predictions, suggests the proposed vaccine's potential efficacy in safeguarding against MPXV; however, further in vitro and in vivo validations are imperative to assess real-world effectiveness and safety. © 2024 Federation of American Societies for Experimental Biology.
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