T cell epitope designing for dengue peptide vaccine using docking and molecular simulation studies

Abstract

ABSTRACT Around the world, emergence and re-emergence of Dengue Virus (DENV) are one of the serious public health concerns. The infection of DENV to human population is mainly caused by the bite of an Aedes mosquito. In an estimate, it is found that annually around 100–125 million new dengue incidences are reported from approximately 120 endemic countries. The lone licensed dengue vaccine was not effective to prevent the disease globally. Many dengue vaccines are under clinical trial but there are concerns about the trial reports on safety and efficacy of vaccine. In these circumstances, an epitope-based peptide vaccine is expected to be safe and efficacious against dengue. In this study, the computational prediction of T cell epitope-based peptide vaccine for dengue virus strain BR/97-111 Envelop protein is performed. Total 28 CTL epitopes were predicted using NetCTL 1.2 server. Out of these, five were found to possess antigenicity through VaxiJen 2.0. Further, toxicity prediction using ToxinPred and their conservancy prediction resulted in three epitopes, i.e. TSEIQLTDY, IGIGILLTW and IAVGMVTLY epitope peptide. All these were physically docked and studied for molecular dynamics simulation. In-depth analysis of these results suggests that the predicted three epitopes could be used as a potent vaccine candidate against global dengue disease challenges, although an experimental validation is required for final confirmation.