Designing multi-epitope-based vaccine targeting immunogenic proteins of Streptococcus mutans using immunoinformatics to prevent caries

Streptococcus mutans is the bacterium responsible for the occurrence of dental caries, a prevalent oral disease. Our study employed immunoinformatics and bioinformatics analyses to identify targets for dental caries vaccine. We focused on surface proteins, adhesins, and virulence-related enzymes of S. mutans which were involved in the initial stage of infection. Using in silico methods, we have predicted epitopes from these targets, aiming to provoke immunogenicity. Predicted epitopes were characterized in terms of allergenicity, antigenicity, toxicity, and immunogenicity to scrutinize potential epitopes. After the epitope selection process, identified epitopes were linked together using linkers to construct a robust vaccine. An adjuvant was introduced to N-terminal region of the construct to enhance immunogenicity of the vaccine. Subsequently, the secondary and three-dimensional (3D) structure of the multi-epitope vaccine was determined to assess its structural properties. Molecular docking and dynamic simulation studies were conducted to evaluate binding affinity and stability of the vaccine construct with toll-like receptors (TLRs). Additionally, in silico cloning parameters were calculated and optimized to enhance expression of the vaccine in a bacterial host. The overall results indicate that the proposed dental caries vaccine, designed using immunoinformatics approach, exhibits significant potential. Nevertheless, experimental evaluation of the vaccine protein is essential to validate its effectiveness and safety. • Streptococcus mutans is the primary causative agent for dental caries • Identified key S. mutans epitopes via immunoinformatics, developing multi-epitope vaccine with enhanced immunogenicity. • Validated vaccine construct with molecular docking and dynamics simulations to ensure stability and binding affinity. • The vaccine shows promise, but needs further testing to verify effectiveness and safety.