A computational study on the cisplatin drug interaction with boron nitride nanocluster

Abstract

We explored the reactivity, and electronic sensitivity of the synthesized B12N12 nanocluster to cisplatin (CP) anticancer drug by means of density functional theory calculations. It is predicted that the drug prefers to be adsorbed simultaneously from its hydrogen and halogen atoms on a BN bond of the BN nanocluster with adsorption energy about −14.9kcal/mol. The electronic properties of B12N12 nanocluster are predicted to be sensitive to the CP drug and it benefits from a short recovery time about 81ms at room temperature. After the adsorption of the CP drug, the conduction level of BN nanocluster meaningfully stabilizes and the valence level shifts to higher energies. As a result, the HOMO-LUMO energy gap significantly decreases. So, the BN nanocluster converts to a semiconductor with higher electrical conductivity after the adsorption process. The increase of electrical conductivity can produce an electrical signal which helps to detect the CP drug. Also, UV–vis calculations indicate that after the adsorption of the CP drug a strong peak appears in the visible region which helps to detect the drug.