In Silico Characterization of B Cell and T Cell Epitopes for Subunit Vaccine Design ofSalmonella typhiPgtE: A Molecular Dynamics Simulation Approach
| Autor: | Syed Ibrahim Basheer Ahamed, Christian Bharathi Antonyraj, Jeyakumar Natarajan, Sundarabaalaji Narayanan, Perumal Perumal, Princy Vijayababu, Gopinath Samykannu |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Salmonella Vaccines
T-Lymphocytes In silico Protein subunit Biology Salmonella typhi complex mixtures Epitope Typhoid fever Microbiology Epitopes 03 medical and health sciences 0302 clinical medicine HLA-DR4 Antigen Genetics medicine Humans Molecular Biology B cell 030304 developmental biology B-Lymphocytes 0303 health sciences bacterial infections and mycoses medicine.disease biology.organism_classification Molecular Docking Simulation Computational Mathematics medicine.anatomical_structure Computational Theory and Mathematics 030220 oncology & carcinogenesis Modeling and Simulation Vaccines Subunit bacteria Bacterial outer membrane Software Bacteria Bacterial Outer Membrane Proteins |
| Zdroj: | Journal of Computational Biology. 26:105-116 |
| ISSN: | 1557-8666 |
| DOI: | 10.1089/cmb.2018.0010 |
| Popis: | Typhoid fever is an acute illness in humans, caused by Salmonella typhi, a gram-negative bacterium. Outer membrane proteins of S. typhi have strong potential for its use in the development of subunit vaccine against typhoid. In the current study, peptide-based subunit vaccine was constructed from outer membrane protease E (PgtE) against S. typhi. B cell and T cell epitopes were identified at fold level with a validated three-dimensional modeled structure. T cell epitopes from PgtE (IHPDTSANY) have 99.5% binding to a maximum number of major histocompatibility complex class I and class II alleles. They also bind to the typhoid-resistant human leukocyte antigen (HLA) alleles DRB1*0401. PgtE epitopes were docked with HLA-DR4 (PDB ID: 1D5M) and a contact map was constructed. A simulation search for the binding site for full flexibility of the peptide from CABS- (C |
| Databáze: | OpenAIRE |
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