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中文摘要：
本项目采用分子动力学模拟、量化计算、生物信息学等理论手段对哺乳动物和非哺乳动物PrPC的序列与三维结构，动力学稳定性，金属离子络合特性，蛋白X结合位点等方面进行全面比较分析，取得主要成果包括1.通过分子动力学模拟发现哺乳和非哺乳动物PrPC的整体热力学稳定性相差不大，澄清了非哺乳动物不经历PrPC→PrPSc的转变是源于其PrPC结构具有更高稳定性的假说；2.通过对哺乳和非哺乳动物PrPC序列及三维结构比较分析，发现蛋白X结合位点不保守，不适用于区别二者，而依据β-helix形成原则，前者的H2易形成β-helix而导致错误结构转变，而后者不存在这类序列，使其不易发生转变；3.借助分子动力学模拟探讨了关键位点突变对两类PrPC去折叠过程的影响，提出某些位点突变后会对PrPC去折叠路径有一定影响，但多数突变对蛋白整体稳定性影响不大，因此并非所有与疾病有关的突变都是通过影响结构稳定性致病；4.采用量化计算确定了两类PrPC与Cu(II)最可能络合模式，指出二者与Cu(II)络合能力相近，但络合位点所处位置不同进而影响两类PrPC错误折叠性质；5.对该类疾病的多靶点药物设计策略进行了研究。
结论摘要：
英文主题词Prion disease; mammal; non-mammal; molecular dynamics simualtion; quantum chemical calculation
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期刊论文
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