Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory

Drug delivery properties of boron nitride (BN) nanomaterials as anticancer drug carriers were investigated based on density functional theory (DFT). The binding energy, solubility energy, thermodynamic properties, total density of states, NCI analysis, and HOMO-LUMO orbital analysis of different anticancer drugs on BN nano-materials in aqueous and gas phases were studied at the GGA/PBE level of theory. The UV-Vis spectra of the interaction systems exhibit considerable redshift when drugs are adsorbed on BN nanomaterials, implying the potential of the BN nanomaterials as an optical sensor for drugs. Besides, the drug release process was simulated. The drugs delivery system will be attacked by protonated H+ in the internal biological environment of cancer cells to isolate the drug and delivery materials. The above studies provide valuable information on the potential applications of BN nanomaterials for beneficial drug delivery within biological systems.