Combined experimental and theoretical insight into the drug delivery of nanoporous metal–organic frameworks

Abstract

Two isostructural nanoporous MOFs with [Zn₃(μ₃-O)(BTC)₂(H₃O)]_n (NTU-Z11) and {[Zn₃(μ₃-O)(BTC)₂(DMF)]·2NH₂(CH₃)₂·4H₂O}_n (GDMU) (BTC = 1,3,5-benzenetricarboxylate) have been used as drug carriers of 5-fluorouracil (5-FU). The incorporation of 5-FU into the desolvated NTU-Z11 and GDMU was around 0.38 g g⁻¹ and 0.22 g g⁻¹, respectively. NTU-Z11 presents pH-triggered controlled drug release properties in pH 6.0, 7.4 and 9.18 and water media. In addition, we performed GCMC simulations to investigate the loading of 5-FU into NTU-Z11 and GDMU at the molecular level. The results from simulations reproduce the experimental trend with respect to the drug loading capacity of each material. A comparison between the calculated drug loading values and some molecular level properties indicates the existence of a relationship between the void space of the material and the drug loading capacity.