Computational Investigation of Zinc- Based Metal−Organic Framework Potential as a Quercetin and 5-Fluorouracil Anticancer Drug Carrier

Abstract

In this work, a three-dimensional zinc-based Metal-Organic Framework, [Zn2(pdc)2(DMF)]n·2DMF (1), was synthesized by a solvothermal method, where H2pdc = Pyridine-2,5-dicarboxylic acid and DMF = N,N'-dimethylformamide. Single-crystal X-ray crystallography gave its crystal structure, and several techniques were executed for complete characterization. The stability of 1 was analyzed in various organic solvents. Computational modeling was also conducted to consider the possible drug loading of 1. Based on simulations using Grand Canonical Monte Carlo, this MOF turned out to be very effective as a carrier of the anticancer drugs; Quercetin and 5-Fluorouracil with a maximum loading capacity of 300 mg/g for both drugs.