计算分析以确定控制基于环氧的金属有机框架药物封装的关键因素
Ayumi Ohashi1, Kazuki Ohshima1, Shuji Ohsaki1
1Department of Chemical Engineering, Osaka Metropolitan University, 1-1 Gakuen-cho, Naka-ku, Sakai 599-8531 Osaka, Japan.
International journal of pharmaceutics
|October 25, 2025
概括
基于环氧的金属有机框架 (CD-MOF) 显示出药物输送的前景. 计算模拟显示,药物特性,如分子量和功能组,显著影响CD-MOF中的封装效率.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 纳米技术 纳米技术
背景情况:
- 金属有机框架 (MOF) 是具有可调节性质的先进多孔材料.
- 基于循环德的MOF (CD-MOF) 为药物输送应用提供生物相容性.
- 了解MOF中的药物封装对于优化药物输送系统 (DDS) 至关重要.
研究的目的:
- 通过使用计算模拟,研究基于玛环德的MOF (γ-CD-MOF) 中药物分子的封装行为.
- 预测药物加载能力,并确定影响封装效率的关键因素.
- 为设计优化基于MOF的药物输送系统提供见解.
主要方法:
- 采用Widom插入方法计算5-甲 (5FU) 的化学潜力的Canonical Monte Carlo (CMC) 模拟.
- 大法典蒙特卡洛 (GCMC) 模拟来分析26种不同的药物分子的负载.
- 多重回归分析以将药物特性 (分子量,尺寸,功能组) 与封装效率相关联.
主要成果:
- 5FU的化学潜力计算为-40.13 kJ/mol,预测药物负载为128.84 mg/g,与实验值非常接近.
- 分子重量约为300g/mol的药物显示出最高负载,特别是在疏水孔中.
- 原子,环和疏水功能组对封装产生了积极的影响,而更大的分子尺寸导致了硬质障碍和减少负载.
结论:
- 计算机模拟准确地预测CD-MOF中的药物负载.
- 药物的物理化学性质是封装效率和负载能力的关键决定因素.
- 这些发现有助于合理设计CD-MOF,用于增强药物输送应用.
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