The use of hybrid nanomaterials for the controlled delivery of drugs in the body has attracted great scientific attention. Indeed, much effort has been put in the experimental or theoretical screening of drug loading in different biocompatible frameworks, however, full molecular-level investigations of drug adsorption in porous structures are still scarce. Herein we aim to understand the molecular mechanisms behind the good performance of the mesoporous metal–organic framework MIL-100(Fe) with respect to the adsorption of a wide range of therapeutical drugs. To this purpose, a microscopic model was developed and further validated by comparing theoretical and experimental water isotherms and the maximum uptake of two model drugs (ibuprofen and caffeine). We have found that MIL-100(Fe) has an excellent mass uptake for the 5-fluorouracil (5-FU) anti-tumoral drug molecule despite presenting a relatively weak drug/MOF interaction. We also perform detailed studies in the adsorption mechanism and sitting of the doxorubicin (DOX) molecule and how the presence of water in the structure affects the DOX-framework interactions. The good performance of the MOF MIL-100(Fe) is closely related to the diversity of interaction sites, both hydrophobic and hydrophilic. This is a desirable feature to maximize the potential of any candidate for drug carrier.

使用混合纳米材料控制药物在体内的递送引起了科学界的极大关注。事实上，在不同生物相容性框架中药物负载的实验或理论筛选方面已经付出了很多努力，然而，多孔结构中药物吸附的完整分子水平研究仍然很少。在此，我们旨在了解介孔金属-有机骨架 MIL-100(Fe) 在吸附多种治疗药物方面的良好性能背后的分子机制。为此，通过比较理论和实验水等温线以及两种模型药物（布洛芬和咖啡因）的最大吸收量，开发了一个微观模型并进一步验证。我们发现 MIL-100(Fe) 对 5-氟尿嘧啶 (5-FU) 抗肿瘤药物分子具有极好的质量吸收，尽管药物/MOF 相互作用相对较弱。我们还对阿霉素 (DOX) 分子的吸附机制和位置以及结构中水的存在如何影响 DOX 框架相互作用进行了详细研究。MOF MIL-100(Fe) 的良好性能与疏水和亲水相互作用位点的多样性密切相关。这是使任何候选药物载体的潜力最大化的理想特征。我们还对阿霉素 (DOX) 分子的吸附机制和位置以及结构中水的存在如何影响 DOX 框架相互作用进行了详细研究。MOF MIL-100(Fe) 的良好性能与疏水和亲水相互作用位点的多样性密切相关。这是使任何候选药物载体的潜力最大化的理想特征。我们还对阿霉素 (DOX) 分子的吸附机制和位置以及结构中水的存在如何影响 DOX 框架相互作用进行了详细研究。MOF MIL-100(Fe) 的良好性能与疏水和亲水相互作用位点的多样性密切相关。这是使任何候选药物载体的潜力最大化的理想特征。