A first-principal study of pure and encapsulation boron nitride cluster with alkaline metals as the metformin drug carrier

Finding new drug-delivery materials has attracted considerable interest from many researchers in recent years. Herein, systematic investigation of the metformin interaction with the surface of pristine B12N12 and group I metals (Li, Na, and K) encapsulation nanoclusters was carried out at B3LYP/631++ (d, p) level of theory based on the DFT calculations. MF molecule has two nucleophilic sites, NH and NH2 groups. The trapping of Li, Na, and K atoms affected the HOMO–LUMO gaps of the considered configurations and the electronic properties of considered complexes. Besides, it is noticed that presence of alkali metals remarkably increased the absorption energies of MF-B12N12 to −2.14, −2.24, −2.30, and −2.38 for B12N12, Li@B12N12, Na@B12N12, and K@B12N12 respectively. In addition, DOS plots show a decrease in Egap by the addition of alkali metals and therefore an increase in reactivity of the considered configurations, which is confirmed by the decrease in total hardness.