Abstract

Platinum complexes are active antitumor agents. They are widely used in chemotherapy medication for the treatment of several cancer types. Unfortunately, these drugs present poor stability when administered and have several side effects, damaging healthy cells around the tumor. One way to remedy the damage is to confine drug molecules in carbon cages such as carbon nanotubes (CNTs) before delivering them near their target cells. In order to open their ends, the CNTs must be functionalized by oxidation. This leads to the saturation of the carbon dangling bonds with an alcohol functional group, for instance. In this study, molecular dynamics simulations are carried out to assess the influence of CNT’s chemical functional groups (–H, –OH, –COOH) on the retention time and release processes of cisplatin molecules throughout the process of vectorization to a cell membrane.

Graphic abstract

中文翻译：

---

边缘官能化碳纳米管内抗肿瘤药顺铂的封闭及其在脂质膜附近的释放

摘要

铂络合物是活性抗肿瘤剂。它们广泛用于化学疗法中，用于治疗多种癌症。不幸的是，这些药物在给药时表现出较差的稳定性，并具有多种副作用，损害了肿瘤周围的健康细胞。补救损害的一种方法是，在将药物分子递送至靶细胞附近之前，将其限制在诸如碳纳米管（CNT）之类的碳笼中。为了打开它们的端部，必须通过氧化功能将CNT功能化。例如，这导致碳悬空键与醇官能团的饱和。在这项研究中，进行了分子动力学模拟，以评估CNT化学官能团（–H，–OH，

图形摘要