Release of Mercaptopurine Drug in Zeolite Imidazolate Framework ZIF-8 by Molecular Dynamic Simulations
کد مقاله : 1111-PHYSCHEM20
مریم گمار *، سعید یگانگی
دانشگاه مازندران-دانشکده شیمی
چکیده مقاله:
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 molecular simulations to investigate release of an anti-cancer drug, Mercaptopurine (MP) in biocompatible ZIF. results showed that the rate of drug release for MP was the lowest rate in ZIF-8. The analysis of radial distribution function (RDF) showed that hydrogen bonding played an important role for release of drug. . Our results showed that the computational approach is a powerful strategy for the efficient identification of bioactive compounds in novel porous materials.
کلیدواژه ها:
Drug Delivery, Molecular dynamic Simulation, RDF, Zeolite Imidazolate Framework
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