Transition metal-decorated MgO nanocages as drug carriers for the chlormethine drug

Abstract

This paper presents a study on the potential use of transition metal (TM)-decorated MgO nanocages, namely Ni, Pd, and Pt, in improving the efficacy and safety of chlormethine (ClM). The research employs density functional theory calculations to explore the electronic properties and adsorption behavior of ClM on the surface of TM-MgO nanocages. The study also investigates the most reactive sites of ClM and TM-MgO nanocages through molecular electrostatic potential plots. The findings reveal that Ni-MgO causes significant changes in electronic properties upon ClM adsorption, with a decrease in the energy gap of frontier molecular orbitals and an increase in electrical conductivity. Meanwhile, Pd-MgO is a suitable Φ-type sensor for ClM detection. The results suggest that TM-decorated MgO nanocages could enhance the effectiveness and safety of ClM and have the potential to be used as a drug delivery system, thus warranting further investigation.