Simulation Studies of Anti Cancer Drugs Adsorption on Zeolitic Imidazolate Frameworks

Metal-organic frameworks (MOFs) as drug-delivery nanocarriers are composed of metal clusters joined to organic units. Exhibiting properties like high loading of drugs, biodegradability and versatile functionality and well-defined pores make MOFs highly desirable, attractive for use in the delivery system and storage [1]. Recently, zeolite imidazolate frameworks (ZIFs), as a novel subclass of MOFs, have been composed of tetrahedral units formed by one bivalent metal M2+ cations (usually Zn2+) and imidazolate anions (Im-) [2]. These porous materials generally exhibit exceptional thermal and chemical stability [3]. Also, they represent characteristic features of both the conventional MOFs and zeolites[4], which make them useful for targeted therapy and drug delivery [5]. Molecular simulations are unique techniques to a good understanding the nature of host–guest interactions into atomic and molecular level details , Atomic and molecular level simulations often provide essential tools to complement experimental manners. GCMC simulations allow us to study new synthesized porous materials as potential drug carriers before carrying out the experiments. In this work, we employed GCMC simulations to calculate the adsorption capacity of 5-Fluorouracil and Thioguanine drugs in three ZIFs namely ZIF-1, ZIF-3 and ZIF-6, their heat of adsorption and probability distribution plots through the analysis of data’s and snapshots obtained from simulations. we conclude that the accessible surface area and free volume play a main role in determining drugs uptake.