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

摘要

Two isostructural nanoporous MOFs with [Zn-3(mu(3)-O)(BTC)(2)(H3O)](n) (NTU-Z11) and {[Zn-3(mu(3)-O)(BTC)(2)(DMF)]center dot 2NH(2)(CH3)(2)center dot 4H(2)O}(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.