Khalid Hina, Shityakov Sergey
College Center for Microbial Lipids, Center for Functional Foods and Health, School of Agriculture Engineering and Food Science, Shandong University of Technology, Zibo, 255049 China.
Laboratory of Chemoinformatics, Infochemistry Scientific Center, ITMO University, Saint Petersburg, Russian Federation.
In Silico Pharmacol. 2024 Dec 21;13(1):2. doi: 10.1007/s40203-024-00288-z. eCollection 2025.
Urinary tract infections (UTIs), largely caused by uropathogenic (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.
The online version contains supplementary material available at 10.1007/s40203-024-00288-z.
尿路感染（UTIs）主要由尿路致病性大肠杆菌（UPEC）引起，对抗生素的耐药性日益增加且频繁复发。我们利用免疫信息学设计了一种针对UPEC毒力因子的多表位肽疫苗，这些毒力因子包括铁获取系统和黏附素。该构建体具有12个细胞毒性T淋巴细胞表位、6个辅助性T淋巴细胞表位和6个B细胞表位，并针对高抗原性、免疫原性、无毒性和低致敏潜力进行了优化。分子对接和0.4微秒的分子动力学模拟揭示了该疫苗与Toll样受体4相互作用的分子机制，使用隐式溶剂化模型时其结合能为-41.83千卡/摩尔，较为有利。这些在计算机模拟中获得的有前景的结果表明该疫苗在预防UPEC感染方面具有潜在疗效，并强调了免疫信息学作为应对耐抗生素UTI病原体的有力工具的作用。
在线版本包含可在10.1007/s40203-024-00288-z获取的补充材料。
