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. 2024 Dec 21;13(1):2.
doi: 10.1007/s40203-024-00288-z. eCollection 2025.

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

Hina Khalid  1 , Sergey Shityakov  2
Affiliations

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

Hina Khalid et al. In Silico Pharmacol. .

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.

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

Keywords: Immunoinformatics; Molecular Dynamics Simulations; Multiepitope Vaccine; Toll-like Receptor 4; Uropathogenic Escherichia coli.

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Conflict of interest statement

Competing interestsThe authors declare no competing interests.

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