Khalid Hasan Raj, Emam Hossain, Hasnat Zahin, Abdullah Al Noman, Abdullah Al Saba, Mohammad Sayem, Tahirah Yasmin, A.H.M. Nurun Nabi
{"title":"一种强大的综合免疫信息学方法用于设计一种潜在的基于多表位的猴痘病毒疫苗","authors":"Khalid Hasan Raj, Emam Hossain, Hasnat Zahin, Abdullah Al Noman, Abdullah Al Saba, Mohammad Sayem, Tahirah Yasmin, A.H.M. Nurun Nabi","doi":"10.1016/j.bbrep.2025.102075","DOIUrl":null,"url":null,"abstract":"<div><div>Mpox, a viral disease, caused by the monkeypox virus (MPXV) has been a public health emergency of international concern since 2024. The absence of any mpox-specific treatment or vaccine, along with the emergence of new variants like Clade Ib, underscores the urgent need for targeted vaccine development. To address the challenge, this study employed reverse vaccinology and immunoinformatics approaches to design a multi-epitope vaccine against MPXV. The vaccine construct includes four Linear B lymphocyte (LBL), nine Cytotoxic T lymphocyte (CTL), and seven Helper T lymphocyte (HTL) epitopes. LBL epitopes were selected from six membrane glycoproteins of the virus and the T-cell epitopes were selected from the experimentally validated conserved epitopes of the similar orthopoxviruses. These epitopes were combined with appropriate linkers and adjuvants to enhance structural flexibility, immunogenicity, and potency. The engineered vaccine underwent rigorous evaluation, considering physicochemical properties, structural integrity, population coverage, and immune system response through simulation. The 3D structure of the vaccine was predicted, optimized, and docking analysis revealed robust interactions with the human Toll-like receptor 2 and 4 (TLR-2 and TLR-4), supported by highly negative HADDOCK scores and low RMSD values. The stability of the vaccine construct and its stable interaction with TLR-2 and TLR-4 were confirmed by molecular dynamics (MD) simulation. Additionally, the immune simulation results showed that the vaccination significantly increased IgM levels during the primary response, while IgG subtypes as well as combined IgM and IgG levels nearly doubled in the secondary and tertiary responses. <em>In silico</em> expression in <em>Escherichia coli</em> (<em>E. coli</em>) further confirmed its potential for production. Overall, this study presents a highly immunogenic and promising vaccine candidate against MPXV that demands experimental validation for clinical application.</div></div>","PeriodicalId":8771,"journal":{"name":"Biochemistry and Biophysics Reports","volume":"43 ","pages":"Article 102075"},"PeriodicalIF":2.3000,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A robust comprehensive immunoinformatics approach for designing a potential multi-epitope based vaccine against a reiterated monkeypox virus\",\"authors\":\"Khalid Hasan Raj, Emam Hossain, Hasnat Zahin, Abdullah Al Noman, Abdullah Al Saba, Mohammad Sayem, Tahirah Yasmin, A.H.M. Nurun Nabi\",\"doi\":\"10.1016/j.bbrep.2025.102075\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Mpox, a viral disease, caused by the monkeypox virus (MPXV) has been a public health emergency of international concern since 2024. The absence of any mpox-specific treatment or vaccine, along with the emergence of new variants like Clade Ib, underscores the urgent need for targeted vaccine development. To address the challenge, this study employed reverse vaccinology and immunoinformatics approaches to design a multi-epitope vaccine against MPXV. The vaccine construct includes four Linear B lymphocyte (LBL), nine Cytotoxic T lymphocyte (CTL), and seven Helper T lymphocyte (HTL) epitopes. LBL epitopes were selected from six membrane glycoproteins of the virus and the T-cell epitopes were selected from the experimentally validated conserved epitopes of the similar orthopoxviruses. These epitopes were combined with appropriate linkers and adjuvants to enhance structural flexibility, immunogenicity, and potency. The engineered vaccine underwent rigorous evaluation, considering physicochemical properties, structural integrity, population coverage, and immune system response through simulation. The 3D structure of the vaccine was predicted, optimized, and docking analysis revealed robust interactions with the human Toll-like receptor 2 and 4 (TLR-2 and TLR-4), supported by highly negative HADDOCK scores and low RMSD values. The stability of the vaccine construct and its stable interaction with TLR-2 and TLR-4 were confirmed by molecular dynamics (MD) simulation. Additionally, the immune simulation results showed that the vaccination significantly increased IgM levels during the primary response, while IgG subtypes as well as combined IgM and IgG levels nearly doubled in the secondary and tertiary responses. <em>In silico</em> expression in <em>Escherichia coli</em> (<em>E. coli</em>) further confirmed its potential for production. Overall, this study presents a highly immunogenic and promising vaccine candidate against MPXV that demands experimental validation for clinical application.</div></div>\",\"PeriodicalId\":8771,\"journal\":{\"name\":\"Biochemistry and Biophysics Reports\",\"volume\":\"43 \",\"pages\":\"Article 102075\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2025-06-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Biochemistry and Biophysics Reports\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2405580825001621\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"BIOCHEMISTRY & MOLECULAR BIOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Biochemistry and Biophysics Reports","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2405580825001621","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
A robust comprehensive immunoinformatics approach for designing a potential multi-epitope based vaccine against a reiterated monkeypox virus
Mpox, a viral disease, caused by the monkeypox virus (MPXV) has been a public health emergency of international concern since 2024. The absence of any mpox-specific treatment or vaccine, along with the emergence of new variants like Clade Ib, underscores the urgent need for targeted vaccine development. To address the challenge, this study employed reverse vaccinology and immunoinformatics approaches to design a multi-epitope vaccine against MPXV. The vaccine construct includes four Linear B lymphocyte (LBL), nine Cytotoxic T lymphocyte (CTL), and seven Helper T lymphocyte (HTL) epitopes. LBL epitopes were selected from six membrane glycoproteins of the virus and the T-cell epitopes were selected from the experimentally validated conserved epitopes of the similar orthopoxviruses. These epitopes were combined with appropriate linkers and adjuvants to enhance structural flexibility, immunogenicity, and potency. The engineered vaccine underwent rigorous evaluation, considering physicochemical properties, structural integrity, population coverage, and immune system response through simulation. The 3D structure of the vaccine was predicted, optimized, and docking analysis revealed robust interactions with the human Toll-like receptor 2 and 4 (TLR-2 and TLR-4), supported by highly negative HADDOCK scores and low RMSD values. The stability of the vaccine construct and its stable interaction with TLR-2 and TLR-4 were confirmed by molecular dynamics (MD) simulation. Additionally, the immune simulation results showed that the vaccination significantly increased IgM levels during the primary response, while IgG subtypes as well as combined IgM and IgG levels nearly doubled in the secondary and tertiary responses. In silico expression in Escherichia coli (E. coli) further confirmed its potential for production. Overall, this study presents a highly immunogenic and promising vaccine candidate against MPXV that demands experimental validation for clinical application.
期刊介绍:
Open access, online only, peer-reviewed international journal in the Life Sciences, established in 2014 Biochemistry and Biophysics Reports (BB Reports) publishes original research in all aspects of Biochemistry, Biophysics and related areas like Molecular and Cell Biology. BB Reports welcomes solid though more preliminary, descriptive and small scale results if they have the potential to stimulate and/or contribute to future research, leading to new insights or hypothesis. Primary criteria for acceptance is that the work is original, scientifically and technically sound and provides valuable knowledge to life sciences research. We strongly believe all results deserve to be published and documented for the advancement of science. BB Reports specifically appreciates receiving reports on: Negative results, Replication studies, Reanalysis of previous datasets.