Unité de Recherche de Modélisation de Sciences Fondamentales et didactiques, Equipe de Chimie Théorique, Université de Tunis El Manar , BP254, El Manar 2, 2096 Tunis, Tunisia.
J Phys Chem B. 2015 Jan 15;119(2):604-11. doi: 10.1021/jp5102384. Epub 2015 Jan 2.
Molecular dynamics simulations have been investigated to study the interactions between single-wall carbon nanotubes and an anticancer agent Pt complex (Cisplatin). The optimized diameter of the vector system has been determined to encapsulate in the best conditions the drug molecules. The simulation results show also that several drug molecules can be adsorbed inside the nanotubes, leading to an increased confinement time. Moreover, our simulations show that the release of the drug near a cell membrane model is favored, opening the way to a natural drug nanocapsule.
采用分子动力学模拟研究了单壁碳纳米管与抗癌药物 Pt 配合物（顺铂）之间的相互作用。优化了载体系统的最佳直径，以在最佳条件下封装药物分子。模拟结果还表明，多个药物分子可以被吸附在纳米管内部，从而增加药物的束缚时间。此外，我们的模拟表明，在靠近细胞膜模型的地方有利于药物的释放，为天然药物纳米胶囊开辟了道路。
