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B-cell and T-cell epitope identification with stability analysis of AI-2 import ATP-binding cassette LsrA from S. typhiIn silico approach

Vijayababu, Princy, Samykannu, Gopinath, Antonyraj, Christian Bharathi, Narayanan, SundaraBaalaji, Basheer Ahamed, Syed Ibrahim, Perumal, Perumal, Piramanayagam, Shanmughavel
Microbial pathogenesis 2018 v.123 pp. 487-495
ABC transporters, B-lymphocytes, Gram-negative bacteria, Salmonella Typhi, T-lymphocytes, alleles, binding sites, disease severity, epitopes, humans, major histocompatibility complex, pathogens, simulation models, subunit vaccines, typhoid fever
Typhoid fever is a severe illness in humans, caused by Salmonella typhi, a Gram-negative bacterium. Membrane proteins of S. typhi have strong potential for its use in development of subunit vaccine against typhoid. In current study, peptide-based subunit vaccine constructed from AI-2 import ATP-binding cassette transporter protein (LsrA) against S. typhi. B-cell and T-cell epitopes were identified at fold level with validated 3-D theoretical modelled structure. T-cell epitope from LsrA (LELPGSRPQ) has binds to maximum number (82.93%) of MHC class I and class II alleles. LsrA epitope was docked with HLA-DR4 and contact map were constructed to analyze molecular interaction (docking) studies. Simulation search for the binding site for full flexibility of the peptide from CABS-dock shows the stable interactions. MD simulation analysis reveals that LsrA epitope was binding and interacting firmly with the HLA-DR4. Hence, we are proposing that LsrA epitope would be a prominent epitope vaccine for human specific pathogen of S. typhi, which requires further steps to be elevated as a vaccine drug in near future.