Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources and Joint International Research Lab of Lignocellulosic Functional Materials, Nanjing Forestry University, Nanjing, 210037, China.
Department of Physics, University of Zanjan, 45195-313, Zanjan, Iran.
Sci Rep. 2021 Sep 21;11(1):18753. doi: 10.1038/s41598-021-98222-2.
The use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The encapsulation process was modelled, considering an aqueous solution, by a molecular dynamics (MD) simulation under a canonical NVT ensemble. The interactions between the atoms of Isatin were obtained from the DREIDING force filed. The storage capacity of the capped SWCNT host was evaluated to quantify its capacity to host multiple Isatin molecules. Our results show that the Isatin can be readily trapped inside the volume cavity of the capped SWCNT and it remained stable, as featured by a reduction in the van der Waals forces between Isatin guest and the SWCNT host (at approximately - 30 kcal mol) at the end of the MD simulation (15 ns). Moreover, the free energy of encapsulation was found to be - 34 kcal mol suggesting that the Isatin insertion procedure into the SWCNT occurred spontaneously. As calculated, a capped SWCNT (10,10) with a length of 30 Å, was able to host eleven (11) molecules of Isatin, that all remained steadily encapsulated inside the SWCNT volume cavity, showing a potential for the use of carbon nanotubes as drug delivery cargo systems.
将碳纳米管用作抗癌药物输送载体系统是一种很有前途的方法，因为它们能够穿透细胞膜，并将携带的治疗分子运输到细胞成分中。我们的工作描述了将常见的抗癌药物（1H-吲哚-2,3-二酮）作为客体分子封装在具有手性（10,10）的封端单壁碳纳米管（SWCNT）主体中的封装过程。通过在正则 NVT 系综下进行分子动力学（MD）模拟，考虑到水溶液，对封装过程进行了建模。从 DREIDING 力场获得了 Isatin 原子之间的相互作用。评估了封端 SWCNT 主体的存储容量，以量化其容纳多个 Isatin 分子的能力。我们的结果表明，Isatin 可以很容易地被捕获在封端 SWCNT 的体积腔中，并且在 MD 模拟（15 ns）结束时，Isatin 客体和 SWCNT 主体之间的范德华力（约-30 kcal mol）显著降低，表明其稳定性。此外，封装自由能被发现为-34 kcal mol，表明 Isatin 插入 SWCNT 的过程是自发发生的。如计算所示，长度为 30 Å 的封端 SWCNT（10,10）能够容纳 11 个 Isatin 分子，所有分子都稳定地封装在 SWCNT 的体积腔中，这表明碳纳米管作为药物输送载体系统具有潜力。
