Elucidation of Drug-Loading Mechanism in MOF Particles

Abstract

Drug-loading to MOFs (Metal-organic-frameworks) is generally conducted in liquid-phase adsorption. However, the relationship between MOF–drug–solvent interactions and drug-loading capacity has not been fully investigated. This study experimentally and numerically investigated the mechanism of drug encapsulation in MOF pores, focusing on solvents and functional groups of MOFs. Experimentally, it was revealed that the polarities of solvents and the electron-donating/withdrawing property of MOF ligands were essential factors for the drug-loading capacity. Furthermore, molecular simulations suggested that the balance of MOF–drug–solvent affinity contributed significantly to the drug-loading mechanism.