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用于药物输送的Zn-IMP 3D协调聚合物:晶体结构和计算研究

Hafiz Zeshan Aqil¹, Yanhong Zhu², Masooma Hyder Khan¹

¹Key Laboratory of Cluster of Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China.

|January 10, 2026

概括

两种新的协调聚合物 (CP) 已被开发为用于氧尿素 (HU) 药物输送的金属有机框架. 与CP-2相比,CP-1在向传递方面表现出优异的结合和pH响应释放.

科学领域:

材料科学材料科学材料科学
药用化学医学化学
纳米技术纳米技术

背景情况:

协调聚合物 (CPs) 越来越多地被用于医学应用,因为它们具有生物安全和环境友好性的潜力.
开发新型CP作为药物载体需要了解它们的结构,结合和释放特征.

研究的目的:

设计两种新的3D协调聚合物,使用-氨酸-5'-单酸盐 (Zn-IMP) 和bpe/azpy链接剂作为氧尿素 (HU) 的潜在药物载体.
评估和比较合成CP的药物递送能力,结合亲和力和pH响应释放特征.

主要方法:

使用SCXRD,PXRD,固态CD,FTIR和TGA进行晶体结构表征.
溶液相研究 (UV-vis,CD) 用于分析机械路径和性.
计算评估包括分子对接和多pH分子动力学 (MD) 模拟.

主要成果:

合成3DCPs与P21空间组和奇拉扭曲四面体几何学.
在正常和基本pH下,CP-1对HU的结合亲和力 (ΔG = -10.87 ± 0.12 kcal·mol−1) 比CP-2 (ΔG = -7.59 ± 0.26 kcal·mol−1) 的结合亲和力更强.
在酸性条件下,CP-1显示出更紧的腔体和显著的pH响应性药物释放,表明有针对性的输送潜力.

结论:

由于其强大的结合性,结构稳定性和增强的pH响应释放,CP-1是基尿素向药物递送的有希望的候选者.
CP-2可以作为一种补充载体,具有较弱的结合性和更快的释放性.

关键词:

在ZnIMP中使用.协调聚合物的聚合物基urea具有结合性的作用.取决于pH的分子动力学.有针对性的药物输送.

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