Transition Metal-Decorated Mg₁₂O₁₂ Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

Abstract

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.

Sensitive and Reversible Ammonia Gas Sensor Based on Single-Walled Carbon Nanotubes

“…However, when the same process was carried out at a higher temperature (140 • C), the N 2 purge was found to be more effective, resulting in R values that returned to almost their initial values. The interaction energy between the sensor and ammonia could be responsible for this effect, requiring the use of high temperatures to promote the desorption of ammonia [44]. These findings were further supported by conducting the X-ray photoelectron spectroscopy (XPS) analysis (see Figure S1).…”