Mesoporous metal–organic framework MIL-100(Fe) as drug carrier

The use of hybrid nanomaterials for the controlled delivery of drugs in the body has attracted great scientific attention. Indeed, much effort has been put in the experimental or theoretical screening of drug loading in different biocompatible frameworks, however, full molecular-level investigations of drug adsorption in porous structures are still scarce. Herein we aim to understand the molecular mechanisms behind the good performance of the mesoporous metal–organic framework MIL-100(Fe) with respect to the adsorption of a wide range of therapeutical drugs. To this purpose, a microscopic model was developed and further validated by comparing theoretical and experimental water isotherms and the maximum uptake of two model drugs (ibuprofen and caffeine). We have found that MIL-100(Fe) has an excellent mass uptake for the 5-fluorouracil (5-FU) anti-tumoral drug molecule despite presenting a relatively weak drug/MOF interaction. We also perform detailed studies in the adsorption mechanism and sitting of the doxorubicin (DOX) molecule and how the presence of water in the structure affects the DOX-framework interactions. The good performance of the MOF MIL-100(Fe) is closely related to the diversity of interaction sites, both hydrophobic and hydrophilic. This is a desirable feature to maximize the potential of any candidate for drug carrier.