An immuno-informatics approach for annotation of hypothetical proteins and multi-epitope vaccine designed against the Mpox virus.
Md Hridoy AhmedNure Sharaf Nower SamiaGagandeep SinghVandana GuptaMohammed Faizan Mohammed MishalAlomgir HossainKamrul Hassan SumanAdnan RazaAmit Kumar DuttaMoriom Akhter LabonyJakia SultanaEmdadul Haque FaysalSulaiman Mohammed AlnasserPrawez AlamFaizul AzamPublished in: Journal of biomolecular structure & dynamics (2023)
A worrying new outbreak of Monkeypox (Mpox) in humans is caused by the Mpox virus (MpoxV). The pathogen has roughly 28 hypothetical proteins of unknown structure, function, and pathogenicity. Using reliable bioinformatics tools, we attempted to analyze the MpoxV genome, identify the role of hypothetical proteins (HPs), and design a potential candidate vaccine. Out of 28, we identified seven hypothetical proteins using multi-server validation with high confidence for the occurrence of conserved domains. Their physical, chemical, and functional characterizations, including molecular weight, theoretical isoelectric point, 3D structures, GRAVY value, subcellular localization, functional motifs, antigenicity, and virulence factors, were performed. We predicted possible cytotoxic T cell (CTL), helper T cell (HTL) and linear and conformational B cell epitopes, which were combined in a 219 amino acid multiepitope vaccine with human β defensin as a linker. This multi-epitopic vaccine was structurally modelled and docked with toll-like receptor-3 (TLR-3). The dynamical stability of the vaccine-TLR-3 docked complexes exhibited stable interactions based on RMSD and RMSF tests. Additionally, the modelled vaccine was cloned in-silico in an E. coli host to check the appropriate expression of the final vaccine built. Our results might conform to an immunogenic and safe vaccine, which would require further experimental validation.Communicated by Ramaswamy H. Sarma.
Keyphrases
- toll like receptor
- inflammatory response
- escherichia coli
- immune response
- staphylococcus aureus
- nuclear factor
- amino acid
- physical activity
- poor prognosis
- risk assessment
- transcription factor
- gene expression
- cystic fibrosis
- regulatory t cells
- antimicrobial resistance
- mass spectrometry
- climate change
- molecular docking
- anti inflammatory
- rna seq