Immunoinformatics-driven design and computational analysis of a multiepitope vaccine targeting uropathogenic Escherichia coli.

In silico pharmacology Pub Date : 2024-12-21 eCollection Date: 2025-01-01 DOI:10.1007/s40203-024-00288-z

Hina Khalid, Sergey Shityakov

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Abstract

Urinary tract infections (UTIs), largely caused by uropathogenic Escherichia coli (UPEC), are increasingly resistant to antibiotics and frequently recur. Using immunoinformatics, we designed a multiepitope peptide vaccine targeting UPEC virulence factors, including iron acquisition systems and adhesins. The construct features 12 cytotoxic T lymphocyte epitopes, six helper T lymphocyte epitopes, and six B-cell epitopes,and isoptimized for high antigenicity, immunogenicity, nontoxic, and low allergenic potential. Molecular docking and 0.4-µs molecular dynamics simulations revealed the molecular mechanism of theinteraction of the vaccine with Toll-like receptor 4 and a favorable binding energy of - 41.83 kcal/mol using an implicit solvation model. These promising in silico results suggest the potential efficacy of the vaccine in preventing UPEC infections and underscore immunoinformatics as a powerful tool for addressing antibiotic-resistant UTI pathogens.

Graphical abstract:

Supplementary information: The online version contains supplementary material available at 10.1007/s40203-024-00288-z.

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针对尿路致病性大肠杆菌的多表位疫苗的免疫信息学驱动设计和计算分析。

尿路感染（uti）主要由尿路致病性大肠杆菌（UPEC）引起，对抗生素的耐药性越来越强，并且经常复发。利用免疫信息学，我们设计了一种针对UPEC毒力因子的多表位肽疫苗，包括铁获取系统和粘附素。该构建体具有12个细胞毒性T淋巴细胞表位、6个辅助T淋巴细胞表位和6个b细胞表位，具有高抗原性、免疫原性、无毒和低致敏潜力。分子对接和0.4µs分子动力学模拟揭示了疫苗与toll样受体4相互作用的分子机制，并利用隐式溶剂化模型获得了- 41.83 kcal/mol的结合能。这些有希望的计算机结果表明该疫苗在预防UPEC感染方面的潜在功效，并强调免疫信息学是解决抗生素耐药UTI病原体的有力工具。图片摘要：补充资料：在线版本包含补充资料，网址为10.1007/s40203-024-00288-z。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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In silico pharmacology

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