Work

Immunoinformatics and molecular docking reveal potential multi-epitope vaccine against Pseudomonas aeruginosa

Year: 2025

Type: article

Abstract: Purpose: Pseudomonas aeruginosa is a common opportunistic pathogen and a leading cause of hospital-acquired pneumonia, yet there is currently no approved vaccine to prevent its infections.This study utilizes immunoinformatics to identify cytotoxic T-lymphocyte (CTL) epitopes derived from conserved regions of 6 key virulence factors: Pili, FliD, AlgF, PelG, Exoenzyme T, and XcpQ.Materials and Methods: Conserved peptide fragments were identified using the Protein Variability Server.The CTL epitopes were evaluated for immunogenicity, antigenicity, post-translational modifications, allergenicity, cross-reactivity, toxicity, and population coverage analysis.Molecular docking between human leukocyte antigens (HLAs) and the corresponding CTL epitopes, along with binding affinity analysis, was also conducted.A multi-epitope vaccine (PaMEV) construct was designed using selected epitopes, and its secondary and tertiary structures were predicted, refined, and validated.Results: All selected epitopes were highly conserved (Shannon index ≤0.1)and showed strong HLA binding (half maximal inhibitory concentration ≤500 nM).They were predicted to be non-allergenic, non-toxic, and non-cross-reactive.Molecular docking revealed stable HLA-epitope complexes with 8-14 hydrogen bonds and high binding affinity (values of the binding free energy <0 and dissociation constant <100 nM).A PaMEV was designed using the 6 CTL epitopes, and structure analysis confirmed its stability and effective epitope presentation.Conclusions: The selected epitopes showed strong potential for inclusion in a peptide-based PaMEV, with favorable immunogenicity and docking results supporting its design.The final construct exhibited structural stability and strong HLA interactions, suggesting it as a promising vaccine candidate against P. aeruginosa.Experimental validation through in vitro and in vivo studies is recommended.

Source: Clinical and Experimental Vaccine Research

DOI: 10.7774/cevr.2026.15.e2