Encapsulation of pharmaceutical ingredient linker in metal–organic framework: combined experimental and theoretical insight into the drug delivery

Abstract

A phytochemical-containing metal–organic framework of {[Zn₂(fer)₂]}_n (H₂fer = ferulic acid) (1) was used as a matrix for the adsorption and in vitro drug carrier of 5-fluorouracil (5-FU). The 5-FU delivery ability, biodegradation, and cytotoxicity of 1 was also studied. Additionally, the grand canonical ensemble Monte Carlo (GCMC) simulation was performed to investigate the loading of 5-FU to 1 at the molecular level. The results of GCMC simulations validated the experimental trend with respect to drug loading capacity of 1. According to radial distribution function (RDF) and configuration snapshot analysis, the main driving forces for the loading of 5-FU on 1 are hydrogen bonding interactions. Our investigation also revealed that the adsorption energies of 1 are constant when drug loading changes. This may lead to a long-time stable release of anti-cancer agents, and could reduce side-effects for patients.