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

•MIL-100(Fe) was synthesized using a rapid, green, cost-effective and scalable method.•DTIC can be adsorbed quickly and effectively onto MIL-100(Fe).•Adsorption of DTIC molecules on MIL-100(Fe) was spontaneous and exothermic in nature.•Molecular docking showed the nature of interactions between the DTIC and MIL-100(Fe).•MIL-100(Fe) has a high adsorption capacity of 292 mg/g for DTIC at 25 °C and pH = 4.2.