An immunoinformatics approach toward epitope-based vaccine design through computational tools from Bungarus caeruleus’s neurotoxin

Objective: This study aims to analyze and predict the possibility of designing a vaccine that could make humans immune to krait toxin. Materials and Methods: Bungarus caeruleus or common Indian krait is a member of the venomous big four snake species. Its venom contains a neurotoxic protein alpha-delta-bungarotoxin-4 and is found to be responsible for human death 4-8 h after the snake bite. Antigenicity of this protein was determined by Hopp and Woods and Kolaskar and Tangaonkar method. We predicted major histocompatibility complex (MHC) Class I and MHC Class II binding peptides of antigenic protein from alpha-deltabungarotoxin-4, which are an important determinant for protection of host from snake bite. Fragments selected through this study revealed higher effi ciency binders. Result: Higher percentages of their atoms are directly involved in binding in comparison with larger molecules. These potential fragments, therefore can be a novel tool in the arena of cross protection to develop host specifi c antibodies in different objectives. We operated AllerHunter for predicting allergenicity based on the structural and physiochemical properties of whole alpha-delta-bungarotoin-4, and it was found to be nonallergen. The potential epitopes of alpha-delta-bungarotoxin-4 were found to be located at sequences “GENLCYTKM” and “FCSSRGKVI” and these were found to be suffi cient for eliciting the desired immune response. In this study, a hypothetical immunization is developed, which demands more validation and study. It can be emphasized that such predictive in silico study requires an in vivo experiments comprehensibly, which must be assured to validate such approaches. Hence, our goal was to identify a conformationally biased epitope sequence, which aims to provide a new paradigm to design epitope-based peptide vaccines in order to alleviate immunological infections from Krait neurotoxin. Conclusion: Computational techniques manifest the attention of Krait neurotoxin as crucial immunodiagnostic tool for fatal venom proved that most snake venoms are in poorly characterized although they are biologically important proteins with therapeutic potentialities.