GCMC simulations to study the potential of MOFs as drug delivery vehicles

Porous polymer metal-organic frameworks (MOFs), having the characteristics of large specific surface area, high porosity, and large drug load, are used in the field of medicine. In order to explore the feasibility of MOFs to load drugs, we have made an attempt to analyze the drug loading of MOFs at the molecular level. In order to provide sufficient theoretical support for realistic research, especially in terms of adsorption sites and the adsorption capacity, we selected five MOFs, UiO-66, UiO-66-NH2, UiO-66-COOH, UiO-67, and UiO-66-NDC, with bendamustine and 5-Fluorouracil (5-FU) as model drugs, and applied Grand Canonical Monte Carlo (GCMC) simulation to calculate the interaction between carrier MOFs and drug molecules, adsorption sites, isothermal adsorption lines and drug loads, and compared them with real experiments. The results showed all five MOFs to have strong interaction with drug molecules, and MOFs after adsorbing drug molecules were thermally stable. The best adsorption effect on bendamustine was found to be of UiO-66-COOH, with a drug loading capacity of 20.94 & PLUSMN; 0.99%. The best adsorption effect on 5-FU was of UiO-66-NDC, with a drug loading capacity of 51.23 & PLUSMN; 1.09%. It has been further proven that MOFs have the potential to participate in oral administration as drug carriers, and have broad prospects in the field of biomedical applications.