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首页> 外文期刊>Network Modeling Analysis in Health Informatics and Bioinformatics >In silico vaccine design against type 1 diabetes based on molecular modeling of coxsackievirus B4 epitopes
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In silico vaccine design against type 1 diabetes based on molecular modeling of coxsackievirus B4 epitopes

机译：基于柯萨奇病毒B4表位的分子建模，针对1型糖尿病的计算机疫苗设计

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An in silico study was conducted to identify antigens with potential possibility of being a vaccine against type 1 diabetes mellitus (T1DM). A molecular mimicry between protein 2C of coxsackievirus B4 and autoantigen glutamic acid decarboxylase 65 is a significant factor in the pathogenesis of T1DM. The aim of this study was to predict the protein 2C of coxsackievirus B4 epitopes and design a vaccine against T1DM. Several web servers were used to predict continuous B cell epitopes and 8 peptides (P1-P8) were selected. Then the 3D structure of P2C was built by structural modeling using Robetta and the structure was subjected to 10 ns molecular dynamics simulation by Amber to obtain an average structure in an explicit water system. Molecular mimicry theory was confirmed by local structural alignment of modeled structure protein 2C with glutamic acid decarboxylase 65 using Swiss pdb viewer. Then conformational B cell epitope web servers were used to identify discontinuous B cells epitopes. PDBsum was used for the analysis of the protein 2C secondary structure. Finally, T cells epitopes have been predicted by the immune epitope database analysis resource (IEDB). In silico analysis of the sequence and structure retrieved by mentioned methods and web servers, revealed that two out of 8 peptides (P2 and P7 epitopes) are the best choices for the vaccine design. These results suggest that epitopes and structural features of the protein 2C of coxsackievirus B4 can be predicted and this information could be used to make novel vaccines for control of T1DM.
机译：进行了计算机研究，以鉴定可能作为针对1型糖尿病（T1DM）的疫苗的抗原。柯萨奇病毒B4的蛋白2C与自身抗原谷氨酸脱羧酶65之间的分子模拟是T1DM发病机理中的重要因素。这项研究的目的是预测柯萨奇病毒B4表位的2C蛋白，并设计一种针对T1DM的疫苗。使用几个网络服务器来预测连续的B细胞表位，并选择了8种肽（P1-P8）。然后使用Robetta通过结构建模构建P2C的3D结构，并通过Amber对该结构进行10 ns分子动力学模拟，从而获得显式水系统中的平均结构。分子模拟理论通过使用Swiss pdb viewer通过建模结构蛋白2C与谷氨酸脱羧酶65的局部结构比对得到证实。然后使用构象B细胞抗原决定簇web服务器鉴定不连续的B细胞抗原决定簇。 PDBsum用于分析蛋白质2C二级结构。最后，免疫表位数据库分析资源（IEDB）已预测出T细胞表位。在对通过上述方法和网络服务器检索到的序列和结构进行的计算机分析中发现，八分之二的肽（P2和P7表位）是疫苗设计的最佳选择。这些结果表明，可以预测柯萨奇病毒B4的蛋白2C的表位和结构特征，并且该信息可以用于制备用于控制T1DM的新型疫苗。

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