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Molecular modeling and epitopes mapping of human adenovirus type 3 hexon protein

机译：人类3型腺病毒六邻体蛋白的分子建模和抗原决定簇定位

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摘要

The hexon protein of human adenovirus (HAdV) processes type-specific B-cell neutralizing epitopes. We developed a new effective, reliable approach to map these epitopes on hexon protein of HAdVs. A three-dimensional (3D) model of the HAdV3 hexon was obtained by homology modeling and refined by molecular mechanics and molecular dynamics simulations. A modified evolutionary trace (ET) analysis called reverse ET (RET) was used to predict the type-specific B-cell neutralizing epitopes. An epitopescreening algorithm based on analyzing the solvent accessibility surface (SAS) area fromthe 3D model andcalculation of sites homology using RETwas designed andimplemented in the BioPerl script language. Five epitope polypeptide segments were predicted and mapped onto the 3D model. Finally five polypeptides were synthesized and the predicted epitopes were identified by enzyme-linked immunosorbent assay (ELISA) and Neutralization Test (NT). It was found that the type-specific neutralizing epitopes of HAdV3 are located at the top surface of hexon tower regions (residue numbers: 135–146, 169–178, 237–251,262–272, 420–434). This work is of great significance to the molecular design of a multivalent HAdVsvaccine.
机译：人腺病毒（HAdV）的六邻体蛋白可处理类型特异性B细胞中和表位。我们开发了一种新的有效，可靠的方法来将这些表位定位在HAdV的六邻体蛋白上。通过同源性建模获得HAdV3六邻体的三维（3D）模型，并通过分子力学和分子动力学模拟对其进行精炼。改进的进化痕量（ET）分析称为反向ET（RET），用于预测类型特异性B细胞中和表位。在BioPerl脚本语言中设计并实现了一种基于3D模型分析溶剂可及表面（SAS）区域并使用RET计算位点同源性的抗原决定簇筛选算法。预测了五个表位多肽片段并将其定位到3D模型上。最终合成了五种多肽，并通过酶联免疫吸附测定（ELISA）和中和试验（NT）鉴定了预测的表位。发现HAdV3的类型特异性中和表位位于六邻体塔区域的顶部表面（残基编号：135-146、169-178、237-251,262-272、420-434）。这项工作对多价HAdVsvaccine的分子设计具有重要意义。

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