Computational design of a fimbriae-derived multi-epitope vaccine candidate against Klebsiella pneumoniae

Klebsiella pneumoniae is a pathogen that causes infections in various parts of the body, with high mortality rates reported in antibiotic-resistant cases. Treating at-risk individuals requires crucial vaccination efforts due to the challenges that exist. This research involved designing a multi-epitope vaccine from K. pneumoniae’s fimbriae antigens. Optimal T-cell and B-cell epitopes were chosen through in silico studies including epitope-HLAs molecular docking. The multi-epitope was created, featuring antigenic T- and B-cell epitopes, β-defensin as an adjuvant, the PADRE sequence to boost immunogenicity and well-suited linkers. The tertiary structure of the multi-epitope was achieved through modeling and molecular dynamics-based refinements. The construct underwent scrutiny for structural traits, physicochemical properties, conformational B epitope prediction, immune responses simulation, in silico cloning, molecular docking for assay binding to toll-like receptors (TLRs), and deformability studies. The outcomes indicated the vaccine candidate’s positive attributes, encompassing immunogenicity, structure, physicochemical properties, solubility, TLR binding, toxicity, stability, allergenicity, and cross-reactivity. The multi-epitope vaccine candidate exhibits the potential for provoking diverse immune responses against K. pneumoniae. Nevertheless, additional in vitro and in vivo experimental tests are necessary to substantiate its efficacy.