Rodrigues Nailton M, Martins João B L
Instituto de Química, Universidade de Brasília Brasília - DF 70910-900 Brazil
RSC Adv. 2021 Sep 20;11(49):31090-31097. doi: 10.1039/d1ra05068k. eCollection 2021 Sep 14.
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.
药物递送系统是一种可行的资源，可用于对患者往往具有很强侵袭性的医学治疗中，以提高生物利用度。在这种情况下，诸如金属有机框架（MOFs）之类的多孔结构在这类应用中显得很有前景，在这类应用中，特定药物被吸附到该结构上以便进一步释放。诸如铱取代的金属有机框架（IRMOFs）和M - MOF - 74等金属有机框架在许多应用中都得到了研究，包括用作药物载体。在这项工作中，蒙特卡罗巨正则模拟被用于深入了解5 - 氟尿嘧啶在IRMOF - 1、IRMOF - 8、IRMOF - 10、镁基金属有机框架74（Mg - MOF74）、铁基金属有机框架74（Fe - MOF74）、铜基金属有机框架74（Cu - MOF74）和锌基金属有机框架74（Zn - MOF74）上的吸附行为。我们评估了改变有机和无机单元的吸附所产生的影响，这导致了不同的化学环境。可以看出，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IRMOFs，更大的孔体积会增加吸附分子的数量。这种效应主要归因于5 - 氟尿嘧啶分子之间有效相互作用的贡献。
