Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30239 Krakow, Poland.
Mol Pharm. 2021 Jan 4;18(1):257-266. doi: 10.1021/acs.molpharmaceut.0c00895. Epub 2020 Dec 16.
In this work, the combined effect of the amount of oxygen-containing groups on the carbon quantum dot (CQD) surface and the pH level on the interaction mechanism between an anticancer drug and a carrier has been studied. Molecular dynamics simulations of loading and release of doxorubicin (DOX) molecules on the CQD surface at pH = 7.4 and pH = 5 were carried out, followed by binding free energy calculations with steered molecular dynamics. The results indicate that the CQDs-DOX interaction strength increases with the surface coverage and pH, as well as that the electrostatic interaction between DOX and CQDs plays a significant role in the drug-loading process. This effect was partly attributed to the different surface orientations of the DOX molecular fragments. The obtained results provide the microscopic picture of DOX loading and release on/from the CQDs, which may be critical for the development of advanced CQD-based targeted drug delivery systems.
在这项工作中，研究了碳量子点（CQD）表面含氧基团的数量和 pH 值对抗癌药物与载体相互作用机制的综合影响。在 pH = 7.4 和 pH = 5 条件下，对阿霉素（DOX）分子在 CQD 表面的加载和释放进行了分子动力学模拟，随后通过定向分子动力学进行了结合自由能计算。结果表明，CQDs-DOX 相互作用强度随表面覆盖率和 pH 值的增加而增加，并且 DOX 和 CQDs 之间的静电相互作用在药物加载过程中起着重要作用。这种影响部分归因于 DOX 分子片段的不同表面取向。所得结果提供了 DOX 在 CQDs 上加载和释放的微观图像，这对于开发先进的基于 CQD 的靶向药物输送系统可能至关重要。
