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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Binding of fullerenes to amyloid beta fibrils: size matters
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Binding of fullerenes to amyloid beta fibrils: size matters

机译：富勒烯与淀粉样β原纤维的结合：大小很重要

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摘要

Binding affinity of fullerenes C20, C36, C60, C70 and C84 for amyloid beta fibrils is studied by docking and all-atom molecular dynamics simulations with the Amber 99SB force field and water model TIP3P. Using the molecular mechanic-Poisson Boltzmann surface area method one can demonstrate that the binding free energy linearly decreases with the number of carbon atoms of fullerene, i.e. the larger is the fullerene size, the higher is the binding affinity. Overall, fullerenes bind to Aβ_(9-40) fibrils stronger than to Aβ_(17-42) The number of water molecules trapped in the interior of 12Aβ_(9-40) fibrils was found to be lower than inside pentamer 5Aβ_(17-42). C60 destroys Aβ_(17-42) fibril structure to a greater extent compared to other fullerenes. Our study revealed that the van der Waals interaction dominates over the electrostatic interaction and non-polar residues of amyloid beta peptides play the significant role in interaction with fullerenes providing novel insight into the development of drug candidates against Alzheimer's disease.
机译：富勒烯C20，C36，C60，C70和C84与淀粉样β原纤维的结合亲和力通过琥珀色99SB力场和水模型TIP3P的对接和全原子分子动力学模拟进行了研究。使用分子力学-泊松玻尔兹曼表面积方法可以证明，结合自由能随富勒烯的碳原子数线性降低，即富勒烯尺寸越大，结合亲和力越高。总体而言，富勒烯与Aβ_（9-40）纤丝的结合要强于Aβ_（17-42）。发现12Aβ_（9-40）纤丝内部捕获的水分子数量低于五聚体5Aβ_（17-42）的内部42）。与其他富勒烯相比，C60更大程度地破坏了Aβ_（17-42）的原纤维结构。我们的研究表明，范德华相互作用在静电相互作用中占主导地位，淀粉样蛋白β肽的非极性残基在与富勒烯相互作用中起着重要作用，从而为抗阿尔茨海默氏病候选药物的开发提供了新的见解。

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