Molecular Dynamic Simulation of 5-Fluorouracil Drug Adsorption in Zeolite Imidazolate Framework ZIF-8

Zeolitic imidazolate frameworks (ZIFs) are a class of metal-organic frameworks .Research on biomedical applications of ZIFs has recently started, and ZIFs have been identified as promising materials for drug storage. In this study, Molecular dynamic simulations were performed to study the adsorption of anti-cancer drug namely 5-Fluorouracil (5-FU). Our results showed that the studied ZIF have high capacities (0.65-0.68 g/g) for the adsorption of 5-FU drug. The analysis of radial distribution function (RDF) showed that hydrogen bonding played an important role for adsorption of drug. results showed that studied ZIFs compared to conventional metal organic frameworks(MOFs), had higher capacity for the adsorption of studied drug, showing they can be used as more efficient carriers.

کلیدواژه ها:

Molecular dynamic Simulation ، Zeolite Imidazolate Framework ، RDF