Structural Stability of Borrelia Burgdorferi Flagellin upon the Deletion of Allergenic Regions Based on Molecular Dynamics Simulations

The development of effective and safe vaccines against Lyme disease caused by Borrelia burgdorferi spirochetes remains an urgent task, particularly given the lack of approved preventive measures in Russia. Adjuvants are used to enhance the immune response to vaccines, especially to peptide-based vaccines. Borrelia burgdorferi flagellin, a natural ligand for the Toll-like receptor 5, has a significant adjuvant potential; however, its application is limited by the risk of allergic reactions. Allergenic regions of the Borrelia burgdorferi flagellin molecule were predicted using immunoinformatics tools. The three-dimensional structures of both native and modified flagellin with deleted allergenic regions were modeled using AlphaFold3. Molecular dynamics simulations were applied to both forms. It was shown that the flagellin molecule with deleted allergenic regions remains stable in an aqueous saline solution. Molecular docking results confirm that the modified flagellin retains its ability to bind to the Toll-like receptor 5.