Department of Chemical Engineering, Amirkabir University of Technology, Hafez Avenue, Tehran, Iran.
J Membr Biol. 2013 Sep;246(9):697-704. doi: 10.1007/s00232-013-9587-y. Epub 2013 Aug 25.
Understanding the penetration mechanisms of carbon nanotube (CNTs)-encapsulated drugs through the phospholipid bilayer cell membrane is an important issue for the development of intracellular drug delivery systems. In the present work, steered molecular dynamics (SMD) simulation was used to explore the possibility of penetration of a polar drug, paclitaxel (PTX), encapsulated inside the CNT, through a dipalmitoylphosphatidylcholine bilayer membrane. The interactions between PTX and CNT and between PTX and the confined water molecules inside the CNT had a significant effect on the penetration process of PTX. The results reveal that the presence of a PTX molecule increases the magnitude of the pulling force. The effect of pulling velocity on the penetration mechanism was also investigated by a series of SMD simulations, and it is shown that the pulling velocity had a significant effect on pulling force and the interaction between lipid bilayer and drug molecule.
理解碳纳米管（CNTs）包裹药物通过磷脂双层细胞膜的渗透机制对于开发细胞内药物输送系统是一个重要的问题。在本工作中，我们使用导向分子动力学（SMD）模拟来探索极性药物紫杉醇（PTX）封装在 CNT 内通过二棕榈酰磷脂酰胆碱双层膜渗透的可能性。PTX 与 CNT 之间以及 PTX 与 CNT 内受限水分子之间的相互作用对 PTX 的渗透过程有显著影响。结果表明，PTX 分子的存在增加了拉力的大小。还通过一系列 SMD 模拟研究了拉力速度对渗透机制的影响，结果表明拉力速度对拉力和脂质双层与药物分子之间的相互作用有显著影响。
