MIL-100(Fe) a potent adsorbent of Dacarbazine: Experimental and molecular docking simulation

Dacarbazine (DTIC) is a commonly used anticancer drug that has been found in pharmaceutical and hospital wastewater, posing a risk to human health and aquatic environments. In the present work, MIL-100(Fe) metal-organic framework (MOF) was synthesized using a rapid and green synthesis technique. The crystallinity and the porosity of the synthesized MIL-100(Fe) particles were investigated against air, and the results showed that the prepared particles are stable in air, and their surface area decreased from 1174 m(2)/g to 638 m(2)/g after aging for three years. This MOF was applied as an adsorbent to remove DTIC from contaminated water for the first time. The synthesized MOF particles exhibited a high adsorption capacity of 292.87 mg/g for DTIC at optimum conditions, mainly because of their high surface area and suitable porous structure. The experimental adsorption kinetic and isotherm results demonstrated that the adsorption of DTIC onto this adsorbent followed the pseudosecond-order kinetic model and Freundlich isotherm model, respectively. Moreover, the thermodynamic investigations showed that the adsorption of DTIC molecules on MIL-100(Fe) was spontaneous and exothermic. Furthermore, the pH and salt concentration studies revealed that the electrostatic interaction is the main adsorption mechanism. Additionally, molecular docking calculation results suggested that the DTIC molecules can interact with the MIL-100(Fe) particles via hydrogen bonding with a binding energy of about 5.1 kcal/mol. It was found that the MIL-100(Fe) particles can be easily recovered by simple washing with ethanol solution and can be reused for further adsorption process.