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

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 nanosheet 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 nanosheet.

Automated summary

First-principles calculations based on DFT were used to investigate the adsorption behavior of cisplatin drug on pristine BN, Al-doped BN, and Ga-doped BN nanosheets in gas and water media. The results show that doping Al and Ga significantly enhances the adsorption energies and alters the electronic properties, making AlBN and GaBN more sensitive and reactive than PBN.