朊病毒AGAAAAGA淀粉样纤维分子模型的优化策略
An optimization strategy on prion AGAAAAGA amyloid fibril molecular modeling
摘要：
X射线晶体学和核磁共振（NMR）光谱学是确定蛋白质3D结构的两种有力工具。然而，并不是所有的蛋白质都能成功地结晶，特别是膜蛋白。虽然NMR光谱学在确定膜蛋白的3D结构方面确实非常强大，但与X射线晶体学一样，它仍然非常耗时和昂贵。在许多情况下，由于某些蛋白质的非结晶和不溶性，X射线和NMR根本无法使用。然而，计算方法使我们能够在亚微观水平上获得蛋白质3D结构的描述。据作者所知，迄今为止，关于朊病毒蛋白疏水区（113- 120）中AGAAAAGA回文结构的数据很少，该区域正好落在朊病毒蛋白N-末端非结构化区（1- 123）内。许多实验研究表明，AGAAAAGA区域具有淀粉样纤维形成特性，在朊病毒疾病中起重要作用。然而，由于淀粉样蛋白原纤维的非结晶和不溶性，几乎没有关于AGAAAAGA的结构数据。本文介绍了一种简单的优化策略的方法来解决3D原子分辨率结构的朊病毒AGAAAAGA淀粉样纤维。本论文所获得的朊病毒AGAAAAGA淀粉样纤维的原子分辨结构对于在药物化学领域寻找朊病毒疾病的治疗方法是有用的。
英文摘要：
X-ray crystallography and nuclear magnetic resonance (NMR) spectroscopy are two powerful tools to determine the protein 3D structure. However, not all proteins can be successfully crystallized, particularly for membrane proteins. Although NMR spectroscopy is indeed very powerful in determining the 3D structures of membrane proteins, same as X-ray crystallography, it is still very time-consuming and expensive. Under many circumstances, due to the noncrystalline and insoluble nature of some proteins, X-ray and NMR cannot be used at all. Computational approaches, however, allow us to obtain a description of the protein 3D structure at a submicroscopic level. To the best of the author's knowledge, there is little structural data available to date on the AGAAAAGA palindrome in the hydrophobic region (113--120) of prion proteins, which falls just within the N-terminal unstructured region (1--123) of prion proteins. Many experimental studies have shown that the AGAAAAGA region has amyloid fibril forming properties and plays an important role in prion diseases. However, due to the noncrystalline and insoluble nature of the amyloid fibril, little structural data on the AGAAAAGA is available. This paper introduces a simple optimization strategy approach to address the 3D atomic-resolution structure of prion AGAAAAGA amyloid fibrils. Atomic-resolution structures of prion AGAAAAGA amyloid fibrils got in this paper are useful for the drive to find treatments for prion diseases in the field of medicinal chemistry.
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