State Key Laboratory of Microbial Metabolism, College of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, China.
Chem Biol Drug Des. 2019 Sep;94(5):1868-1883. doi: 10.1111/cbdd.13602. Epub 2019 Sep 12.
The human herpes simplex virus type 1 (HSV-1) is an extremely rampant human pathogen, and its infection could cause life-long diseases, including the central nervous system disorders. The glycoproteins of HSV-1 such as glycoprotein B, glycoprotein C, glycoprotein D, glycoprotein H, and glycoprotein L are highly involved in mediating the viral attachment and infection of the host cell. Therefore, immunoinformatic approaches followed by molecular dynamics simulation and systems biology has been used to analyze these glycoproteins in order to propose effective peptide-based vaccine candidates against the HSV-1 infection. The ElliPro and NetCTL.1.2 online tools were employed to forecast the B- and T-lymphocyte (CTL) epitopes for gB, gC, gD, gH, and gL. The 3D coordinates of these epitopes were modeled and docked against the human major histocompatibility complex molecule-1. The outcomes obtained from postdocking analysis along with TAP (Transporter associated with antigen processing), MHC binding, and C-terminal cleavage score assisted in the selection of potential epitopes. These epitopes were further subjected to molecular dynamics simulation and systems biology approach which showed significant results. On the basis of these substantial outcomes, peptides are proposed that could be used to provoke immunity against the HSV-1 infection.
单纯疱疹病毒 1 型（HSV-1）是一种极其猖獗的人类病原体，其感染可导致终身疾病，包括中枢神经系统疾病。HSV-1 的糖蛋白，如糖蛋白 B、糖蛋白 C、糖蛋白 D、糖蛋白 H 和糖蛋白 L，高度参与介导病毒对宿主细胞的附着和感染。因此，采用免疫信息学方法，结合分子动力学模拟和系统生物学，分析这些糖蛋白，以提出针对 HSV-1 感染的有效基于肽的疫苗候选物。使用 ElliPro 和 NetCTL.1.2 在线工具来预测 gB、gC、gD、gH 和 gL 的 B 细胞和 T 细胞（CTL）表位。这些表位的 3D 坐标被建模，并对接至人类主要组织相容性复合体分子-1。对接分析的结果以及 TAP（抗原加工转运体）、MHC 结合和 C 末端切割评分辅助选择潜在的表位。这些表位进一步进行分子动力学模拟和系统生物学分析，结果显著。基于这些实质性结果，提出了一些肽，可用于引发针对 HSV-1 感染的免疫。
