Drug delivery systems are a viable resource to be used in medical treatments that tend to be very aggressive to patients, increasing the bioavailability. In this context, porous structures such as MOFs emerge as promising for this type of application, in which a specific drug is adsorbed onto the structure for further release. MOFs such as IRMOFs and M-MOF-74 are investigated in many applications, including use as a drug carrier. In this work, the Monte Carlo grand canonical simulation was used for obtaining insights on the behaviour of 5-fluorouracil adsorption on IRMOF-1, IRMOF-8, IRMOF-10, Mg-MOF74, Fe-MOF74, Cu-MOF74 and Zn-MOF74. We have evaluated the influence of the adsorption of changing organic and inorganic units, which resulted in different chemical environments. It was seen that the drug interacts more efficiently with M-MOF-74, where the metallic centre plays an important role. For IRMOFs, a larger pore volume increases the amount of adsorbed molecules. This effect is mainly due to the contribution of the efficient interaction between 5-fluorouracil molecules.

中文翻译：

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IRMOFs和M-MOF-74在5-氟尿嘧啶@MOF形成中性能的理论评价

药物输送系统是一种可行的资源，可用于对患者具有很强攻击性的医学治疗，从而提高生物利用度。在这种情况下，诸如 MOF 之类的多孔结构有望用于此类应用，其中将特定药物吸附到结构上以进一步释放。诸如 IRMOF 和 M-MOF-74 等 MOF 在许多应用中得到了研究，包括用作药物载体。在这项工作中，蒙特卡洛大正则模拟用于深入了解 5-氟尿嘧啶在 IRMOF-1、IRMOF-8、IRMOF-10、Mg-MOF74、Fe-MOF74、Cu-MOF74 和 Zn-上的吸附行为。 MOF74。我们评估了吸附变化的有机和无机单元的影响，这导致了不同的化学环境。可以看出，该药物与 M-MOF-74 的相互作用更有效，其中金属中心起着重要作用。对于 IRMOF，较大的孔体积会增加吸附分子的数量。这种效应主要是由于5-氟尿嘧啶分子之间的有效相互作用的贡献。