Extensive immunoinformatics study for the prediction of novel peptide-based epitope vaccine with docking confirmation against envelope protein of Chikungunya virus: a computational biology approach

Chikungunya virus (CHIKV) instigating Chikungunya fever is a global infective menace resulting in high fever, weakened joint-muscle pain, and brain inflammation. Inaccessibility and unavailability of effective drugs have led us to an uncertain arena when it comes to providing proper medical treatment to the affected people. In this study, authentic encroachment has been made concerning the peptide-based epitope vaccine designing against CHIKV. A Proteome-wide search was performed to locate a conserved portion among the accessible viral outer membrane proteins which showcase a remarkable immune response using specific immunoinformatics and docking simulation tools. Primarily, the most probable immunogenic envelope glycoproteins E1 and E2 were identified from the UniProt database depending on their antigenicity scores. Subsequently, we selected two distinctive sequences “SEDVYANTQLVLQRP” and “IMLLYPDHPTLLSYR” in both E1 and E2 glycoproteins respectively. These two sequences identified as the most potent T and B cell epitope-based peptides as they interacted with 6 and 7 HLA-I and 5 HLA-II molecules with an extremely low IC50 score that was verified by molecular docking. Moreover, the sequences possess no allergenicity and are certainly located outside the transmembrane region. In addition, the sequences exhibited 88.46% and 100.00% Conservancy, covering high population coverage of 89.49% to 94.74% and 60.51% to 88.87% respectively in endemic countries. The identified peptide SEDVYANTQLVLQRP and IMLLYPDHPTLLSYR can be utilized next for the development of peptide-based epitope vaccine contrary to CHIKV, so further documentations and experimentations like Antigen testing, Antigen production, Clinical trials are needed to prove the validity of it.
Communicated by Ramaswamy H. Sarma

引发基孔肯雅热的基孔肯雅病毒（Chikungunya virus, CHIKV）是一种全球性感染性威胁，可导致高热、衰弱性关节肌肉疼痛及脑部炎症。由于有效药物不可及且匮乏，针对感染者的规范化治疗陷入未知困境。本研究围绕抗CHIKV的肽表位疫苗设计展开了系统性探索：通过免疫信息学与分子对接模拟工具开展全蛋白质组筛选，以在已公开的病毒外膜蛋白中寻找可引发显著免疫应答的保守区段。首先，基于抗原性评分从UniProt数据库中筛选出最具免疫原性的包膜糖蛋白E1和E2；随后分别在E1与E2糖蛋白中选取两条特异性序列："SEDVYANTQLVLQRP"与"IMLLYPDHPTLLSYR"。经分子对接验证，这两条序列被鉴定为最优的基于T、B细胞表位的肽段：它们可分别与6种、7种人类白细胞抗原I型（HLA-I）及5种人类白细胞抗原II型（HLA-II）分子结合，且半数抑制浓度（IC50）极低。此外，这两条序列均无致敏性且均位于跨膜区域之外；两条序列的保守性分别达88.46%与100.00%，在流行国家中的人群覆盖度分别为89.49%~94.74%与60.51%~88.87%。鉴定得到的肽段"SEDVYANTQLVLQRP"与"IMLLYPDHPTLLSYR"可用于后续抗CHIKV肽表位疫苗的开发，但仍需开展抗原检测、抗原制备与临床试验等后续研究与实验以验证其有效性。本稿件由Ramaswamy H. Sarma转交。