Adsorption of Metronidazole Drugin MOF by Monte Carlo Simulation

Metal-organic frameworks (MOFs) are a new type of nano-porous [۱] coordinationnetworks [۲] which composed of metal ions or clusters linked by organic ligands[۳].Metal-organic frameworks due to the characteristics of both groups, are considered as suitablematerials in drug delivery [۴, ۵]. Generally, in recent years, MOFs have received muchattention which is attributed to their unique surface areas and permanent porosity. MOFs areshowed great promise in various applications such as gas storage, gas separation, shape/sizeselective catalysis, drug storage and delivery, imaging, and sensing [۶]. Therefore,grandcanonical Monte Carlo (GCMC) simulations were used in this work to investigate theadsorption behavior of metronidazole in MOF-۵ as a carrier of drug [۷].A typical GCMCsimulation was carried out for ۱۰۰۰۰۰۰ step, in which the first ۲۰۰۰۰۰ step were used forequilibration followed by ۸۰۰۰۰۰ steps to sample the desired properties. All thesimulations are performed at ۳۶.۵ and ۳۷.۵ °C and at pressures varying between ۰-۱۰۰ kPa. Theresults showed that the maximum adsorption of metronidazole in MOF-۵ is ۴۳ units per cellat۱۰۰ kPa and ۳۷.۵ °C. In general, metronidazole adsorption on MOF-۵ in the aqueousenvironment is similar to the adsorption in pure MOF-۵ at the all ranges of investigatedtemperatures and pressures. Also, metronidazole uptake in other metal organic frameworksshowed that MOF-۱۷۷ has the highest drug adsorption than MOF-۵. Finally, the results of thepresent study suggested MOF-۵ has a suitable potential as a carrier of metronidazole