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首页> 外文期刊>International Journal of Molecular Sciences >The Structure and Dynamics of BmR1 Protein from Brugia malayi: In Silico Approaches
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The Structure and Dynamics of BmR1 Protein from Brugia malayi: In Silico Approaches

机译：马来布鲁氏菌BmR1蛋白的结构和动力学：计算机模拟

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Brugia malayi is a filarial nematode, which causes lymphatic filariasis in humans. In 1995, the disease has been identified by the World Health Organization (WHO) as one of the second leading causes of permanent and long-term disability and thus it is targeted for elimination by year 2020. Therefore, accurate filariasis diagnosis is important for management and elimination programs. A recombinant antigen (BmR1) from the Bm17DIII gene product was used for antibody-based filariasis diagnosis in “Brugia Rapid”. However, the structure and dynamics of BmR1 protein is yet to be elucidated. Here we study the three dimensional structure and dynamics of BmR1 protein using comparative modeling, threading and ab initio protein structure prediction. The best predicted structure obtained via an ab initio method (Rosetta) was further refined and minimized. A total of 5 ns molecular dynamics simulation were performed to investigate the packing of the protein. Here we also identified three epitopes as potential antibody binding sites from the molecular dynamics average structure. The structure and epitopes obtained from this study can be used to design a binder specific against BmR1, thus aiding future development of antigen-based filariasis diagnostics to complement the current diagnostics.
机译：马来布鲁吉虫是一种丝状线虫，可引起人类淋巴丝虫病。 1995年，该疾病被世界卫生组织（WHO）确定为永久和长期残疾的第二大主要原因，因此，目标是在2020年消除该疾病。因此，准确的丝虫病诊断对管理至关重要和淘汰计划。来自Bm17DIII基因产物的重组抗原（BmR1）在“ Brugia Rapid”中用于基于抗体的丝虫病诊断。但是，BmR1蛋白的结构和动力学尚待阐明。在这里，我们使用比较建模，穿线和从头算蛋白质结构预测研究BmR1蛋白质的三维结构和动力学。通过从头算方法（Rosetta）获得的最佳预测结构得到了进一步完善和最小化。总共进行了5 ns的分子动力学模拟，以研究蛋白质的包装。在这里，我们还从分子动力学平均结构中鉴定出三个表位作为潜在的抗体结合位点。从这项研究中获得的结构和表位可用于设计针对BmR1的特异性结合物，从而有助于将来基于抗原的丝虫病诊断方法的发展，以补充当前的诊断方法。

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