赖氨酸树状大分子与淀粉样肽相互作用的计算机模拟

I. Neelov, D. Khamidova, E. Popova, F. Komilov
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摘要

本文用分子动力学方法研究了带相反电荷的树突对淀粉样蛋白纤维的破坏作用。树状大分子通常用于药物和生物分子的输送。它们还可用作抗菌、抗病毒和抗淀粉样蛋白剂。由于赖氨酸树状大分子比传统的合成树状大分子毒性更小,我们选择了赖氨酸树状大分子,并研究了由第3代树状大分子和16个短淀粉样肽在水中的堆栈组成的体系。结果表明,赖氨酸树突状分子破坏淀粉样蛋白堆积,与淀粉样蛋白肽形成稳定的复合物。我们研究了络合物在平衡状态下的结构,发现络合物中的肽主要停留在树状大分子的表面而不渗透到树状大分子中。这些数据可以用于未来阿尔茨海默病的治疗,因为人们认为其发生的原因之一是淀粉样蛋白原纤维的形成。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Computer Simulation of Interaction of Lysine Dendrimer with Stack of Amyloid Peptides
In present paper, molecular dynamics is used to study amyloid fibril destruction by oppositely charged dendrimers. Dendrimers are often used for delivery of drugs and biological molecules. They also could be used as antibacterial, antiviral and antiamyloid agents. Since lysine dendrimers are less toxic than conventional synthetic dendrimers), we chose them and studied system consisting of 3rd generation dendrimers and stack of 16 short amyloid peptides in water. It was shown that lysine dendrimer destroys amyloid stack and forms stable complex with amyloid peptides. We investigated the structures of the complex in equilibrium state and obtained that peptides in complex stay mainly on the surface of dendrimer and do not penetrate into it. The data can be used in future in treatment of Alzheimer's disease, since it is believed that one of the reasons for its occurrence is the formation of amyloid fibrils.
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