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標題: 貝他類澱粉胜?聚集機制之金屬因素與其氧化反應之理論研究
Theoretical Investigation on the Metallic Dependence on Aggregation Mechanism of Amyloid Beta-Peptides and Their Associated Oxidation Reactions
作者: 李豐穎
關鍵字: 化學類
摘要: 貝他類澱粉胜肽之聚集物具神經毒性長久以來被認為與愛滋海默疾病病理有直接關係。長久以來這類聚集咸信與金屬介入有關,故本研究利用理論計算方法探討這毒性聚集最早時期中金屬的影響,並檢驗貝他類澱粉胜肽寡聚集物之結構。我們將使用複製物交換模型這類寡聚集物之結構。同時我們將使用結合量子力學與古典力學方法計算貝他類澱粉胜肽與金屬配位之結構以及估算上述寡聚集物之氧化還原電位,研究其氧化反應。最後我們將探討貝他摺板阻斷胜肽對抑制貝他類澱粉胜肽之聚集物形成之機制。
Neurotoxic assemblies of the amyloid β-peptide (Aβ) have been linked strongly to thepathogenesis of Alzheimer's disease (AD).It is believed that the aggregation process ismetallic dependence. Utilizing theoretical means, we propose to investigate the metalinvolvement in the earliest step of this toxic assembly and to identify the conformation of theoligomeric Aβ. The aggregation conformation of the Aβoligomers will be investigated by areplica-exchange model (REM). We will implement the methods hybridizing quantummechanics and molecular mechanics (QM/MM) methods to obtain the information aboutmetallic chelation to Aβand their redox potential estimate in studies of oxidative reactions inthe Aβaggregates. Finally we will investigate the inhibition mechanism of the β-sheetbreakers to the Aβaggregation.
其他識別: NSC99-2113-M005-008-MY3
Appears in Collections:化學系所



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