Release of Mercaptopurine Drug in Zeolite Imidazolate Framework ZIF-8 by Molecular Dynamic Simulations

Research on biomedical applications of zeolit imidazolate frameworks (ZIFs) has recently started,and several ZIFs have been identified as promising materials for drug storage. In this study, we used molecularsimulations to investigate release of an anti-cancer drug, Mercaptopurine (MP) in biocompatible ZIF. resultsshowed that the rate of drug release for MP was the lowest rate in ZIF-8. The analysis of radial distributionfunction (RDF) showed that hydrogen bonding played an important role for release of drug. . Our resultsshowed that the computational approach is a powerful strategy for the efficient identification of bioactivecompounds in novel porous materials.

کلیدواژه ها:

Drug Delivery ، Molecular dynamic Simulation ، RDF ، Zeolite Imidazolate Framework