Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study

Abstract

Abstract First-principles calculations based on DFT have been carried out to investigate the adsorption behavior of cisplatin (CP) drug on the pristine BN (PBN), Al-doped BN (AlBN) and Ga-doped BN (GaBN) nanosheets in gas and water media. The calculated adsorption energy for CP/PBN complex is about -0.87 eV and -0.41 eV in gas and water media respectively. But after doping Al and Ga atom on BN nanosheets separately, the adsorption energies are greatly enhanced to -2.12 eV (gas phase) and -1.62 eV (water media) for CP/AlBN complex, -1.9 eV (gas phase) and -1.47 eV (water media) for CP/GaBN complex respectively. The electronic properties such as HOMO-LUMO energy gaps drastically decrease about 48.28% and 47.95% in gas phase and 42.27% and 38.41% in water media after adsorption of CP on the AlBN and GaBN respectively. The quantum molecular descriptors predict that AlBN and GaBN show high sensitivity and reactivity than PBN nanosheets.