Computational Study of Two Three-Dimensional Co(II)-Based Metal–Organic Frameworks as Quercetin Anticancer Drug Carriers
Mozhgan Parsaei, Kamran Akhbari, Emmanuel Tylianakis, George E. Froudakis, Jonathan M. White, Satoshi Kawata
Abstract
Two three-dimentional Co-based metal–organic frameworks with the formulae of [Co3(2-BrTPA)3].(DMF)4 (MUT-6) and [Co5(DBrTPA)4(DMF)6(HCOO)2] (MUT-7) [2-BrTPA = 2-bromoterephthalic acid, DBrTPA = 2,5-dibromoterephthalic acid] were synthesized through various synthetic techniques. The structures were fully characterized using a series of techniques, and the crystal structures were solved using single-crystal X-ray crystallography. Furthermore, the solvent stability test was conducted in various organic solvents. Using grand canonical Monte Carlo simulations, MUT-7 was proven to be a good candidate as a drug carrier for the quercetin anticancer drug because it shows remarkable uptake starting to adsorb at very low fugacity values and reaching a saturation loading as high as 200 mg/g.