Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes
Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes
复制标题
碳纳米管封装蛋白质/肽类药物的能量学研究
DOI：
10.1063/1.3148025
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发表时间：
2009-07-07
影响因子：
4.4
通讯作者：
Gubbins, Keith E.
中科院分区：
文献类型：
--
作者：
Chen, Qu;Wang, Qi;Gubbins, Keith E.
本工作主要研究蛋白质/多肽药物在通过碳纳米管(CNTs)转运过程中的动力学性质和能量学。对多肽与碳纳米管的相互作用进行了系统的研究。在分子动力学(MD)模拟中，观察到蛋白质/多肽分子Zadaxin(R)自发插入纳米管后被包裹在纳米管内，并围绕管的中心振荡，在那里van der Waals相互作用能量最小。此外，通过定向分子动力学模拟发现，施加在多肽上的拉力达到最大值，这表明了碳纳米管捕获蛋白质/多肽药物的能力。这种归因于范德华相互作用的效应，可以通过改变碳纳米管的长度和直径来影响。较长的纳米管提供了更广泛的区域来捕获多肽，而较小的纳米管能够很好地包裹具有更深相互作用能量的多肽。这项研究为纳米药物输送装置提供了洞察力。
This work focuses on the dynamic properties and energetics of the protein/peptide drug during its transport through carbon nanotubes (CNTs). A systematic study was performed on the interaction between the peptide and the CNTs. In the molecular dynamics (MD) simulations, the protein/peptide molecule Zadaxin (R) is observed to be encapsulated inside the nanotube after its spontaneous insertion and oscillates around the center of the tube, where the van der Waals interaction energy is observed to be a minimum. Furthermore, it is found by performing steered MD simulations that the pulling force applied to the peptide reaches a maximum value, which demonstrates the ability of the CNTs to trap protein/peptide drugs. Such effects, attributed to van der Waals interactions, can be influenced by varying the lengths and diameters of the CNTs. Longer nanotubes provide a broader area to trap the peptide, while smaller nanotubes are able to encapsulate the peptide with a deeper interaction energy well. This investigation provides insights into nanoscale pharmaceutical drug delivery devices.