Theoretical Study of Interactions between Drugs and Zeolitic Imidazolate Frameworks

In the last two decades a new material class, now called Zeolitic Imidazolate Frameworks(ZIFs), arose and rapidly became eligible for a wide range of applications,especially in fieldsrelated to gas selection and storing [1-3]. Beyond its great values of superficial area and porevolume, ZIFs might have its chemical functionality modified, which make them a goodalternative for drug delivering as well [4]. ZIF-8 is a pH-responsive drug carrier especiallyuseful in cancer therapy and stable under neutral and alkaline solution but it began todecompose quickly in acidic solutions. ZIF-7 is biocompatible and analog of ZIF-8. In general,ZIFs with sodalite (SOD) topology, such as ZIF-7 and ZIF-8, are of particular interests formembrane and drug storage and delivery systems due to their large sodalite cagesinterconnected by small six-membered rings (6-MR) [5].However there is very rare of theoretical works that explore the reaction details between ZIF and drug.For this purpose, radial distribution functions (RDFs) were analyzed to examine the most favorableinteraction sites between pharmacological agents5-Fluorouracil, hydroxyurea and Mercaptopurine and ZIFs (ZIF-7 and ZIF-8), through MolecularDynamics (MD) simulation. Understanding how systems composed by these substances behaves at themicroscopic level may bring insights for interpretation of the experimental results already available.

کلیدواژه ها:

Molecular Dynamic Simulation ، Zeolite Imidazolate Frameworks ، Drug Delivery ، RDFs