Although metal–organic frameworks (MOFs) have widely demonstrated their convenient performances as drug-delivery systems, there is still work to do to fully understand the drug incorporation/delivery processes from these materials. In this work, a combined experimental and computational investigation of the main structural and physicochemical parameters driving drug adsorption/desorption kinetics was carried out. Two model drugs (aspirin and ibuprofen) and three water-stable, biocompatible MOFs (MIL-100(Fe), UiO-66(Zr), and MIL-127(Fe)) have been selected to obtain a variety of drug–matrix couples with different structural and physicochemical characteristics. This study evidenced that the drug-loading and drug-delivery processes are mainly governed by structural parameters (accessibility of the framework and drug volume) as well as the MOF/drug hydrophobic/hydrophilic balance. As a result, the delivery of the drug under simulated cutaneous conditions (aqueous media at 37 °C) demonstrated that these systems fulfill the requirements to be used as topical drug-delivery systems, such as released payload between 1 and 7 days. These results highlight the importance of the rational selection of MOFs, evidencing the effect of geometrical and chemical parameters of both the MOF and the drug on the drug adsorption and release.

中文翻译：

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从皮肤给药角度理解生物相容性金属有机框架的药物掺入和递送

尽管金属有机框架（MOF）已广泛展示了其作为药物递送系统的便利性能，但要充分了解这些材料的药物掺入/递送过程仍有待完成。在这项工作中，对驱动药物吸附/解吸动力学的主要结构和物理化学参数进行了实验和计算相结合的研究。选择两种模型药物（阿司匹林和布洛芬）和三种水稳定性、生物相容性 MOF（MIL-100（Fe）、UiO-66（Zr）和 MIL-127（Fe））来获得多种药物基质具有不同结构和物理化学特性的对。这项研究证明，药物装载和药物递送过程主要受结构参数（框架的可及性和药物体积）以及MOF/药物疏水/亲水平衡的控制。结果，在模拟皮肤条件（37°C 的水介质）下的药物输送表明，这些系统满足用作局部药物输送系统的要求，例如在 1 至 7 天内释放有效负载。这些结果凸显了合理选择 MOF 的重要性，证明了 MOF 和药物的几何和化学参数对药物吸附和释放的影响。