| 引用本文格式: Yuan Dong-Qing,Wang Yun-Hui,Yang Zhi-Hong. Properties of graphdiyne anticancer drug 6-mercaptopurine nanocarriers based on Cu modification [J]. J. At. Mol. Phys., 2026, 43: 041005 (in Chinese) [袁冬庆,王允辉,杨志红. 基于Cu修饰的石墨二炔抗癌药物6-巯基嘌呤纳米载体的性能研究 [J]. 原子与分子物理学报, 2026, 43(4): 041005] |
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| 基于Cu修饰的石墨二炔抗癌药物6-巯基嘌呤纳米载体的性能研究 |
| Properties of graphdiyne anticancer drug 6-mercaptopurine nanocarriers based on Cu modification |
| 摘要点击 459 全文点击 220 投稿时间：2025-02-08 修订日期：2025-03-15 |
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| DOI编号
10.19855/j.1000-0364.2026.041005 |
| 中文关键词
石墨二炔，6-巯基嘌呤，药物输送，纳米载体，密度泛函理论 |
| 英文关键词
Graphdiyne, 6-mercaptopurine, Drug delivery, Nanocarriers, Density functional theory |
| 基金项目
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| 中文摘要
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| 本文的研究主要基于密度泛函理论探索金属Cu修饰的石墨二炔作为一个纳米载体去输送抗癌药物6-巯基嘌呤的性能。. 经过计算表明,纯的石墨二炔吸附6-巯基嘌呤的吸附能很小,最大只有-0.41 eV。. 因此,石墨二炔并不是一个理想的输送6-巯基嘌呤的纳米载体。. 为了改善这种状况,我们采用Cu原子对石墨二炔进行修饰改性。. 计算结果表明,Cu修饰的石墨二炔能有效的将对6-巯基嘌呤的吸附能最大的为提高到-1.51 eV。. 且6-巯基嘌呤向Cu修饰的石墨二炔转移了0.216 e电荷。除此之外,态密度和电子局域电子局域函数布局进一步揭示了Cu修饰石墨二炔与6-巯基嘌呤之间存在强烈的相互作用形成了稳定了内建电场,使其能够稳定的吸附在Cu修饰的石墨二炔表面。. 同时,更值得注意的是,热稳定性的研究也证明了Cu修饰的石墨二炔吸附6-巯基嘌呤具有实际的可行性。. 总之,Cu修饰石墨二炔是一种很有前途的输送6-巯基嘌呤的纳米载体。. |
| 英文摘要
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| The performance of metal Cu-modified graphdiynes as nanocarriers to deliver the anticancer drug 6-mercaptopurine was explored based on density functional theory. Calculations showed that the adsorption energy of pure graphdiynes for the adsorption of 6-mercaptopurine was very small, with a maximum of only -0.41 eV. Therefore, graphdiynes is not an ideal nanocarrier for the delivery of 6-mercaptopurine. In order to improve this situation, graphdiynes were modified by using Cu atoms. The computational results showed that the Cu-modified graphdiyne could effectively increase the adsorption energy of 6-mercaptopurine to -1.51 eV. The density of states and electron localization functions layout further revealed that a stable built-in electric field was formed between the Cu-modified graphdiyne and 6-mercaptopurine, which allowed it to be stably adsorbed on the surface of the Cu-modified graphdiyne. Meanwhile, the thermal stability study also proved the practical feasibility of 6-mercaptopurine adsorption on Cu-modified graphdiynes. In conclusion, Cu-modified graphdiynes are promising nanocarriers for the delivery of 6-mercaptopurine. |
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