Monte Carlo and Molecular Dynamics Simulations suggest controlled release of corticosteroids from mesoporous host MIL-101 (Cr)

Controlled release of corticosteroids may lead to higher bioavailability of the drugs and a dosage control. Here, we investigate the suitability of the framework MIL-101 (Cr) as a drug carrier for a controlled release of five corticosteroids with different therapeutic potencies, namely Desoximethasone and Clobetasol Propionate (strong), Methylprednisolone and Triamcinolone Acetonide (medium), Hydrocortisone Valerate (weak). First, we employ Grand Canonical Monte Carlo (GCMC) simulations and calculate the storage capacity of the host to be around 1000 mg drug/g MIL-101 (Cr). Then, Canonical MC simulations are performed, which cover different drug loading amounts from high (400 mg/g) to low (50 mg/g). Results suggest a multi-step drug release trend controlled by the interplay between drug–drug and drug-framework interactions at the atomistic level. Then, all-atom molecular dynamics simulations for 50 mg/g loading are used to monitor the evolution of the interactions between the drug molecules and the framework. All results indicate that MIL-101 (Cr) is a highly promising corticosteroid carrier that may also prevent unintentional misuse by patients.