Designing an epitope vaccine against Dermatophagoides pteronyssinus: An in silico study
Designing an epitope vaccine against Dermatophagoides pteronyssinus: An in silico study
复制标题
DOI：
10.1016/j.actatropica.2021.106028
复制
发表时间：
2021-07-09
期刊：
影响因子：
2.7
通讯作者：
Harapan, Harapan
中科院分区：
文献类型：
--
作者：
Adji, Aryani;Niode, Nurdjannah J.;Harapan, Harapan
屋尘螨 Dermatophagoides pteronyssinus 是吸入过敏原 Der p 1 的主要来源，它会引起免疫球蛋白 E (IgE) 介导的过敏反应，表现为过敏性疾病。迄今为止，尚无药物或疫苗能有效治疗或预防 Der p 1 致敏。我们应用计算机免疫信息学来设计 T 细胞和 B 细胞表位，这些表位是从屋尘螨过敏原 Der p 1 中指定和开发的。我们通过预测 B 细胞表位的可及性和灵活性以及代表 T 细胞的人类白细胞抗原的百分比来识别保守表位区域。使用 HADDOCK 软件进行的分子对接表明了三个最佳簇：簇 6（z 得分：-2.1）、簇 1（z 得分：-1.2）和簇 3（z 得分：-0.6）。最负的 Z 分数出现在簇 6 中，它代表三个表位。 A 链蛋白（IgE 蛋白残基）和 B 链（Der p 1 蛋白残基）之间的相互作用表现出基于知识的 FADE 和接触值 >1，表明最佳的蛋白质相互作用发生在保守区域。分子动力学模拟进一步预测了Der p 1蛋白的稳定性。 IQRDNGYQP 区域是用作屋尘螨表位疫苗的最佳候选区域，可用于开发过敏原特异性免疫疗法。
The house dust mite, Dermatophagoides pteronyssinus, is a major source of the inhaled allergen Der p 1, which causes immunoglobulin E (IgE)-mediated hypersensitivity reactions manifesting in allergic diseases. To date, no drugs or vaccines effectively treat or prevent Der p 1 sensitization. We applied in silico immunoinformatics to design T-cell and B-cell epitopes that were specified and developed from the allergen Der p 1 of D. pteronyssinus. We identified the conserved epitope areas by predicting the accessibility and flexibility of B-cell epitopes, and the percentage of human leukocyte antigen representing T cells. Molecular docking using HADDOCK software indicated three optimal clusters: cluster 6 (z-score:-2.1), cluster 1 (z-score:-1.2), and cluster 3 (z-score:-0.6). The most negative Z-score was found in cluster 6, which represented three epitopes. The interaction between A chain proteins (IgE protein residues) and B chains (Der p 1 protein residues) exhibited a knowledge-based FADE and contact value >1, suggesting the best protein interactions occurred in the conserved area. Molecular dynamic simulation further predicted the stable nature of Der p 1 protein. The IQRDNGYQP region is the best candidate to be utilized as a D. pteronyssinus epitope vaccine, which could be used in the development of allergen-specific immunotherapy.