Design of Calcium-Based Metal-Organic Frameworks by the Solvent Effect and Computational Investigation of Their Potential as Drug Carriers

In this study, a new Ca-based metal-organic framework (MOF) was designed by the solvent effect. In fact, one known and one new Ca-based MOF with different structures were obtained by changing one reaction parameter (solvent). The structures of [Ca(BDC)(DMF)(H2O)](n) (1) and [Ca(HBDC)(BDC)(0.5)(DMA)(2)](n) (MUT-3) were compared to test the effect of solvent (DMF = dimethylformamide or DMA = dimethylacetamide) on the architectures of the resulting frameworks. Both compounds were computationally characterized by means of Monte Carlo simulations to obtain their void fractions, accessible surface areas, pore size distributions, and pore volumes. Additionally, grand canonical Monte Carlo simulations were performed to determine the potential of both MOFs as likely drug carriers for 5-fluorouracil (5-FU) as an anticancer drug. Adsorption isotherms, snapshots, the energy of adsorption, and radial distribution functions were calculated. The obtained results showed higher pore volume and accessible surface area and amount of 5FU loading for MUT-3 compared to compound 1.