Pseudomonas aeruginosa, Multi-epitope vaccine, Molecular docking, Molecular dynamics simulation, Reverse vaccinology, Immunoinformatics, Medicine, Science

Abstract Pseudomonas aeruginosa is a typically opportunistic pathogen responsible for a wide range of nosocomial infections. In this study, we designed two multi-epitope vaccines targeting P. aeruginosa proteins, incorporating cytotoxic T lymphocyte (CTL), helper T lymphocyte (HTL), and linear B lymphocyte (LBL) epitopes identified using reverse vaccinology and immunoinformatics approaches. The vaccines exhibited favorable physicochemical properties, including stability, solubility, and optimal molecular weight, suggesting their potential as viable candidates for vaccine development. Molecular docking studies revealed strong binding affinity to Toll-like receptors 1 (TLR1) and 2 (TLR2). Furthermore, molecular dynamics simulations confirmed the stability of the vaccine-TLR complexes over time. Immune simulation analyses indicated that the vaccines could induce robust humoral and cellular immune responses, providing a promising new approach for combating P. aeruginosa infections, particularly in the face of increasing antibiotic resistance.