Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations

A series of bio-compatible metal–organic frameworks (MOFs) have been studied as potential carriers for drug delivery applications. Grand canonical Monte Carlo (GCMC) simulations were performed to study the adsorption of the model drug ibuprofen. Simulations were first validated with available experimental data for ibuprofen adsorption and release in MIL-53, MIL-100 and MIL-101. In the second stage, the study was extended to three additional MOFs with interesting properties in terms of bio-compatibility and porosity: CDMOF-1, based on edible precursors; MOF-74 containing a highly biocompatible metal (Mg); and BioMOF-100, a mesoporous MOF with extremely high pore volume. By comparing with experimental data, we show how GCMC simulation is able to predict the macroscopic performance of new porous MOFs in drug delivery applications, providing useful molecular-level insights and giving thermodynamic and structural details of the process. Adsorption isotherms, snapshots, energy of adsorption and radial distribution functions were used to analyse the drug delivery process. Fil: Bernini, Maria Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina. Northwestern University; Estados Unidos Fil: Fairen Jimenez, David. Northwestern University; Estados Unidos. University of Cambridge; Reino Unido