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 fields related to gas selection and storing [1-3]. Beyond its great values of superficial area and pore volume, ZIFs might have its chemical functionality modified, which make them a good alternative for drug delivering as well [4]. ZIF-8 is a pH-responsive drug carrier especially useful in cancer therapy and stable under neutral and alkaline solution but it began to decompose 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 for membrane and drug storage and delivery systems due to their large sodalite cages interconnected 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 favorable interaction sites between pharmacological agents 5-Fluorouracil, hydroxyurea and Mercaptopurine and ZIFs (ZIF-7 and ZIF-8), through Molecular Dynamics (MD) simulation. Understanding how systems composed by these substances behaves at the microscopic level may bring insights for interpretation of the experimental results already available.