Purpose

The aim of this study was to introduce a smart and responsive drug carrier for Doxorubicin (DOX) and Paclitaxel (PAX) for desirable therapeutic application.

Method

Loading and releasing of DOX and PAX from smart and pH-sensitive functionalized single-walled carbon nanotube (SWCNTs) and graphene carriers have been simulated by molecular dynamics. The influences of chitosan polymer on proposed carriers have been studied, and both carriers were functionalized with carboxyl groups to improve the loading and releasing properties of the drugs.

Results

The results showed that DOX could be well adsorbed on both functionalized SWCNTs and graphene. In contrast, there was a weak electrostatic and Van der Waals interaction between both these drugs and carriers at cancerous tissues, which is highly favorable for cancer therapy. Adding trimethyl chitosan (TMC) polymer to carriers facilitated DOX release at acidic tissues. Furthermore, at blood pH, the PAX loaded on the functionalized SWCNTs carrier represented the highest dispersion of the drug while the DOX-graphene showed the highest concentration of the drug at a point. In addition, the mean-square displacement (MSD) results of PAX-graphene indicated that the PAX could be adsorbed quickly and be released slowly. Finally, functionalized graphene-TMC-PAX is a smart drug system with responsive behavior and controllable drug release, which are essential in cancer therapy.

Conclusion

Simultaneous application of the carboxyl group and TMC can optimize the pH sensitivity of the SWCNTs and graphene to prepare a novel and smart drug carrier for cancer therapy.

中文翻译：

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通过接枝三甲酰壳聚糖，设计基于石墨烯和碳纳米管的纳米药物在智能癌症治疗中的pH敏感性。

目的

这项研究的目的是为阿霉素（DOX）和紫杉醇（PAX）引入一种灵敏且反应灵敏的药物载体，以实现理想的治疗应用。

方法

通过分子动力学模拟了智能和对pH敏感的功能化单壁碳纳米管（SWCNT）和石墨烯载体中DOX和PAX的负载和释放。研究了壳聚糖聚合物对所提出的载体的影响，并且两种载体均被羧基官能化以改善药物的负载和释放性质。

结果

结果表明，DOX可以很好地吸附在功能化的SWCNT和石墨烯上。相反，在癌组织中，这些药物与载体之间的静电和范德华相互作用较弱，这对癌症治疗非常有利。向载体中添加三甲基壳聚糖（TMC）聚合物有助于在酸性组织中释放DOX。此外，在血液pH值下，负载在功能化SWCNTs载体上的PAX代表药物的最高分散度，而DOX-石墨烯在某一点上显示最高的药物浓度。此外，PAX-石墨烯的均方位移（MSD）结果表明，PAX可以被快速吸附和缓慢释放。最后，功能化的石墨烯-TMC-PAX是具有响应行为和可控药物释放的智能药物系统，

结论

羧基和TMC的同时应用可以优化SWCNT和石墨烯的pH敏感性，从而为癌症治疗准备一种新型的智能药物载体。