Transition Metal-Decorated Mg(12)O(12) Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

[Image: see text] Drug carriers have been designed and investigated remarkably due to their effective use in the modern medication process. In this study, the decoration of the Mg(12)O(12) nanocluster has been done with transition metals (Ni and Zn) for effective adsorption of metformin (anticancer drug). Decoration of Ni and Zn on a nanocluster allows two geometries, and similarly, the adsorption of metformin also provides two geometries. Density functional theory and time-dependent density functional theory have been employed at the B3LYP with 6-311G(d,p) level. The decoration of Ni and Zn offers good attachment and detachment of the drug, which is observed from their good adsorption energy values. Further, the reduction in the energy band gap is noted in the metformin-adsorbed nanocluster, which allows high charge transfer from a lower energy level to a high energy level. The drug carrier systems show an efficient working mechanism in a water solvent with the visible-light absorption range. Natural bonding orbital and dipole moment values suggested that the adsorption of the metformin causes charge separation in these systems. Moreover, low values of chemical softness with a high electrophilic index recommended that these systems are naturally stable with the least reactivity. Thus, we offer novel kinds of Ni- and Zn-decorated Mg(12)O(12) nanoclusters as efficient carriers for metformin and also recommend them to experimentalists for the future development of drug carriers.