Simulation Studies of Anti Cancer Drugs Adsorption on Zeolitic Imidazolate Frameworks

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

کلیدواژه ها:

Simulation ، Zeolitic Imidazolate Frameworks ، Adsorption ، Cancer Drugs