Immunoinformatic approach for multi-epitope vaccine design against Staphylococcus aureus based on hemolysin proteins

IF 2.7 4区 生物学 Q2 BIOCHEMICAL RESEARCH METHODS
Lennin Isaac Garrido-Palazuelos , Arath Andrés Almanza-Orduño , Maaz Waseem , Amina Basheer , José Andrés Medrano-Félix , Mamuna Mukthar , Haris Ahmed-Khan , Fatima Shahid , José Roberto Aguirre-Sánchez
{"title":"Immunoinformatic approach for multi-epitope vaccine design against Staphylococcus aureus based on hemolysin proteins","authors":"Lennin Isaac Garrido-Palazuelos ,&nbsp;Arath Andrés Almanza-Orduño ,&nbsp;Maaz Waseem ,&nbsp;Amina Basheer ,&nbsp;José Andrés Medrano-Félix ,&nbsp;Mamuna Mukthar ,&nbsp;Haris Ahmed-Khan ,&nbsp;Fatima Shahid ,&nbsp;José Roberto Aguirre-Sánchez","doi":"10.1016/j.jmgm.2024.108848","DOIUrl":null,"url":null,"abstract":"<div><p><em>Staphylococcus aureus</em> is a common bacterium that causes a variety of infections in humans. This microorganism produces several virulence factors, including hemolysins, which contribute to its disease-causing ability. The treatment of <em>S. aureus</em> infections typically involves the use of antibiotics. However, the emergence of antibiotic-resistant strains has become a major concern. Therefore, vaccination against <em>S. aureus</em> has gained attention as an alternative approach. Vaccination has the advantage of stimulating the immune system to produce specific antibodies that can neutralize bacteria and prevent infection. However, developing an effective vaccine against <em>S. aureus</em> has proven to be challenging. This study aimed to use <em>in silico</em> methods to design a multi-epitope vaccine against <em>S. aureus</em> infection based on hemolysin proteins. The designed vaccine contained four B-cell epitopes, four CTL epitopes, and four HTL epitopes, as well as the ribosomal protein L7/L12 and pan-HLA DR-binding epitope, included as adjuvants. Furthermore, the vaccine was non-allergenic and non-toxic with the potential to stimulate the TLR2-, TLR-4, and TLR-6 receptors. The predicted vaccine exhibited a high degree of antigenicity and stability, suggesting potential for further development as a viable vaccine candidate. The population coverage of the vaccine was 94.4 %, indicating potential widespread protection against <em>S. aureus</em>. Overall, these findings provide valuable insights into the design of an effective multi-epitope vaccine against <em>S. aureus</em> infection and pave the way for future experimental validations.</p></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"132 ","pages":"Article 108848"},"PeriodicalIF":2.7000,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics & modelling","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1093326324001487","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
引用次数: 0

Abstract

Staphylococcus aureus is a common bacterium that causes a variety of infections in humans. This microorganism produces several virulence factors, including hemolysins, which contribute to its disease-causing ability. The treatment of S. aureus infections typically involves the use of antibiotics. However, the emergence of antibiotic-resistant strains has become a major concern. Therefore, vaccination against S. aureus has gained attention as an alternative approach. Vaccination has the advantage of stimulating the immune system to produce specific antibodies that can neutralize bacteria and prevent infection. However, developing an effective vaccine against S. aureus has proven to be challenging. This study aimed to use in silico methods to design a multi-epitope vaccine against S. aureus infection based on hemolysin proteins. The designed vaccine contained four B-cell epitopes, four CTL epitopes, and four HTL epitopes, as well as the ribosomal protein L7/L12 and pan-HLA DR-binding epitope, included as adjuvants. Furthermore, the vaccine was non-allergenic and non-toxic with the potential to stimulate the TLR2-, TLR-4, and TLR-6 receptors. The predicted vaccine exhibited a high degree of antigenicity and stability, suggesting potential for further development as a viable vaccine candidate. The population coverage of the vaccine was 94.4 %, indicating potential widespread protection against S. aureus. Overall, these findings provide valuable insights into the design of an effective multi-epitope vaccine against S. aureus infection and pave the way for future experimental validations.

Abstract Image

基于溶血素蛋白的多表位金黄色葡萄球菌疫苗设计的免疫形式化方法。
金黄色葡萄球菌是一种常见细菌,可导致人类多种感染。这种微生物会产生包括溶血素在内的多种毒力因子,从而增强其致病能力。治疗金黄色葡萄球菌感染通常需要使用抗生素。然而,抗生素耐药菌株的出现已成为一个主要问题。因此,接种金黄色葡萄球菌疫苗作为一种替代方法受到了关注。疫苗接种的优势在于刺激免疫系统产生特异性抗体,从而中和细菌并预防感染。然而,开发有效的金黄色葡萄球菌疫苗已被证明具有挑战性。本研究旨在使用硅学方法设计一种基于溶血素蛋白的多表位金黄色葡萄球菌感染疫苗。所设计的疫苗包含四个 B 细胞表位、四个 CTL 表位和四个 HTL 表位,以及作为佐剂的核糖体蛋白 L7/L12 和泛 HLA DR 结合表位。此外,该疫苗不致敏、无毒,具有刺激 TLR2-、TLR-4 和 TLR-6 受体的潜力。预测的疫苗表现出高度的抗原性和稳定性,表明有潜力进一步开发成为可行的候选疫苗。疫苗的人群覆盖率为 94.4%,表明该疫苗具有广泛的抗金黄色葡萄球菌保护作用。总之,这些发现为设计有效的多表位金黄色葡萄球菌感染疫苗提供了宝贵的见解,并为未来的实验验证铺平了道路。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Journal of molecular graphics & modelling
Journal of molecular graphics & modelling 生物-计算机:跨学科应用
CiteScore
5.50
自引率
6.90%
发文量
216
审稿时长
35 days
期刊介绍: The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信