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.

中文翻译：

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使用对接和分子模拟研究设计登革热肽疫苗的 T 细胞表位

摘要 在世界范围内，登革热病毒 (DENV) 的出现和重新出现是严重的公共卫生问题之一。DENV对人类的感染主要是由伊蚊叮咬引起的。据估计，每年约有 100-1.25 亿新登革热病例报告来自大约 120 个流行国家。唯一获得许可的登革热疫苗在全球范围内无法有效预防这种疾病。许多登革热疫苗正在进行临床试验，但对疫苗的安全性和有效性的试验报告存在担忧。在这些情况下，预计基于表位的肽疫苗对登革热是安全有效的。在这项研究中，对登革热病毒株 BR/97-111 Envelop 蛋白的基于 T 细胞表位的肽疫苗进行了计算预测。使用 NetCTL 1.2 服务器预测了总共 28 个 CTL 表位。其中，有五个被发现通过 VaxiJen 2.0 具有抗原性。此外，使用 ToxinPred 的毒性预测及其保守性预测产生了三个表位，即 TSEIQLTDY、IGIGILLTW 和 IAVGMVTLY 表位肽。所有这些都被物理对接并研究用于分子动力学模拟。对这些结果的深入分析表明，预测的三个表位可用作对抗全球登革热挑战的有效候选疫苗，尽管最终确认需要实验验证。IGIGILLTW 和 IAVGMVTLY 表位肽。所有这些都被物理对接并研究用于分子动力学模拟。对这些结果的深入分析表明，预测的三个表位可用作对抗全球登革热挑战的有效候选疫苗，尽管最终确认需要实验验证。IGIGILLTW 和 IAVGMVTLY 表位肽。所有这些都被物理对接并研究用于分子动力学模拟。对这些结果的深入分析表明，预测的三个表位可用作对抗全球登革热挑战的有效候选疫苗，尽管最终确认需要实验验证。