{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T16:37:57Z","timestamp":1787243877235,"version":"build-2736575974"},"reference-count":95,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2022,10,13]],"date-time":"2022-10-13T00:00:00Z","timestamp":1665619200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Immunol."],"abstract":"<jats:p>\n                    The current global outbreak of monkeypox (MPX) disease, caused by Monkeypox virus (MPXV), has resulted in 16 thousand infection cases, five deaths, and has been declared a global health emergency of international concern by the World Health Organization. Given current challenges in the safety of existing vaccines, a vaccine to prevent MPX infection and\/or onset of symptoms would significantly advance disease management. In this context, a multi-epitope-based vaccine could be a well-suited approach. Herein, we searched a publicly accessible database (Virus Pathogen Database and Analysis Resource) for MPXV immune epitopes from various antigens. We prioritized a group of epitopes (10 CD8+ T cells and four B-cell epitopes) using a computer-aided technique based on desirable immunological and physicochemical properties, sequence conservation criteria, and non-human homology. Three multi-epitope vaccines were constructed (MPXV-1\u20133) by fusing finalized epitopes with the aid of appropriate linkers and adjuvant (beta-defensin 3, 50S ribosomal protein L7\/L12, and Heparin-binding hemagglutinin). Codon optimization and\n                    <jats:italic>in silico<\/jats:italic>\n                    cloning in the pET28a (+) expression vector ensure the optimal expression of each construct in the\n                    <jats:italic>Escherichia Coli<\/jats:italic>\n                    system. Two and three-dimensional structures of the constructed vaccines were predicted and refined. The optimal binding mode of the construct with immune receptors [Toll-like receptors (TLR2, TLR3, and TLR4)] was explored by molecular docking, which revealed high docking energies of MPXV-1\u2013TLR3 (\u201399.09 kcal\/mol), MPXV-2\u2013TLR3 (\u201398.68 kcal\/mol), and MPXV-3\u2013TLR2 (\u201385.22 kcal\/mol). Conformational stability and energetically favourable binding of the vaccine-TLR2\/3 complexes were assessed by performing molecular dynamics simulations and free energy calculations (Molecular Mechanics\/Generalized Born Surface Area method).\n                    <jats:italic>In silico<\/jats:italic>\n                    immune simulation suggested that innate, adaptive, and humoral responses will be elicited upon administration of such potent multi-epitope vaccine constructs. The vaccine constructs are antigenic, non-allergen, non-toxic, soluble, topographically exposed, and possess favourable physicochemical characteristics. These results may help experimental vaccinologists design a potent MPX vaccine.\n                  <\/jats:p>","DOI":"10.3389\/fimmu.2022.1004804","type":"journal-article","created":{"date-parts":[[2022,10,13]],"date-time":"2022-10-13T04:17:14Z","timestamp":1665634634000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":50,"title":["Contriving multi-epitope vaccine ensemble for monkeypox disease using an immunoinformatics approach"],"prefix":"10.3389","volume":"13","author":[{"given":"Shahkaar","family":"Aziz","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fahad 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