Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia.
Nanoscale. 2018 Nov 29;10(46):21985-21993. doi: 10.1039/c8nr05220d.
In the search for novel tools to combat cancer, nanoparticles (NPs) have attracted a lot of attention. Recently, the controlled release of cancer-cell-killing metal ions from doped NPs has shown promise, but fine tuning of dissolution kinetics is required to ensure specificity and minimize undesirable toxic side-effects. Theoretical tools to help in reaching a proper understanding and finally be able to control the dissolution kinetics by NP design have not been available until now. Here, we present a novel set of true nanodescriptors to analyze the charge distribution, the effect of doping and surface coating of whole metal oxide NP structures. The polarizable model of oxygen atoms enables light to be shed on the charge distribution on the NP surface, allowing the in detail study of the factors influencing the release of metal ions from NPs. The descriptors and their capabilities are demonstrated on a Fe-doped ZnO nanoparticle system, a system with practical outlook and available experimental data.
在寻找新型工具来对抗癌症的过程中，纳米粒子（NPs）引起了广泛关注。最近，掺杂 NPs 中癌细胞杀伤金属离子的控制释放显示出了前景，但需要精细调整溶解动力学，以确保特异性并最小化不良的毒副作用。直到现在，还没有理论工具来帮助我们更好地理解，并最终通过 NP 设计来控制溶解动力学。在这里，我们提出了一组新的真正纳米描述符，用于分析整个金属氧化物 NP 结构的电荷分布、掺杂和表面涂层的效果。氧原子的极化模型使得我们能够深入了解 NP 表面的电荷分布，从而可以详细研究影响 NP 中金属离子释放的因素。在具有实际前景和可用实验数据的 Fe 掺杂 ZnO 纳米颗粒体系上，对这些描述符及其功能进行了验证。
