Journal Article

In silico design and immunoinformatics analysis of a universal multi-epitope vaccine against monkeypox virus

Sanami, Samira, Pazoki-Toroudi, Hamidreza, Ghatreh Samani, Mahdi, Nazarian, Shahin, Fazeli, Maryam, Raeisi, Elham, Tahmasebian, Shahram, Ahmad, Sajjad, Tahir ul Qamar, Muhammad

2023

Overview

Monkeypox virus (MPXV) outbreaks have been reported in various countries worldwide; however, there is no specific vaccine against MPXV. In this study, therefore, we employed computational approaches to design a multi-epitope vaccine against MPXV. Initially, cytotoxic T lymphocyte (CTL), helper T lymphocyte (HTL), linear B lymphocytes (LBL) epitopes were predicted from the cell surface-binding protein and envelope protein A28 homolog, both of which play essential roles in MPXV pathogenesis. All of the predicted epitopes were evaluated using key parameters. A total of 7 CTL, 4 HTL, and 5 LBL epitopes were chosen and combined with appropriate linkers and adjuvant to construct a multi-epitope vaccine. The CTL and HTL epitopes of the vaccine construct cover 95.57% of the worldwide population. The designed vaccine construct was found to be highly antigenic, non-allergenic, soluble, and to have acceptable physicochemical properties. The 3D structure of the vaccine and its potential interaction with Toll-Like receptor-4 (TLR4) were predicted. Molecular dynamics (MD) simulation confirmed the vaccine’s high stability in complex with TLR4. Finally, codon adaptation and in silico cloning confirmed the high expression rate of the vaccine constructs in strain K12 of Escherichia coli ( E . coli ). These findings are very encouraging; however, in vitro and animal studies are needed to ensure the potency and safety of this vaccine candidate.

• Publisher: Public Library of Science,Public Library of Science (PLoS)
• Subject: Analysis / Animals / Antigenic determinants / Antigens / B cells / Bioinformatics / Biology and Life Sciences / Cell surface / Cloning / Combined vaccines / Contamination / Cytotoxicity / Distribution / Dynamic stability / E coli / Env protein / Epidemics / Epitopes / Escherichia coli / Evaluation / Fatalities / Genomes / Health aspects / Human monkeypox / Infections / Infectious diseases / Laboratories / Lymphocytes / Lymphocytes B / Lymphocytes T / Medical research / Medicine and Health Sciences / Medicine, Experimental / Membrane Proteins / Molecular dynamics / Monkeypox / Monkeypox virus / Mpox / Mpox (monkeypox) / Orthopoxvirus / Pathogenesis / Physical Sciences / Physicochemical properties / Prevention / Protein binding / Proteins / Public health administration / Smallpox / T cells / TLR4 protein / Toll-Like Receptor 4 / Toll-like receptors / Toxicity / Vaccines / Viral envelope proteins / Viral infections / Viruses