Theoretical evaluation of the performance of IRMOFs and M-MOF-74 in the formation of 5-fluorouracil@MOF

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.