DFT study of pure and Pt-decorated BN nanocone as a nanocarrier for nitrosourea anticancer drug

In this current study, the effectiveness of both the Pt-coated BN nanocone (BNC) and pristine in detecting and drug delivery of nitrosourea anticancer (NU) drugs were analyzed using periodic DFT. Research examines how the drug molecules adsorb and affect structural and electronic features of substrate. Analysis of interaction between NU and pure BNC surface, as suggested by the adsorption energy, reveals a relatively weak interaction. The adsorption energies in gas and water phases for the most stable NU@Pt-BNC complex are -1.88 eV and -2.89 eV, respectively. Study also investigated drug's ability to dissolve, along with that of surface and complexes, in an aqueous solvent. Additionally, simulations were conducted to model release of the drug from the substrate in close proximity to target cells within an acidic environment. A Pt-BNC substrate could be suggested as a promising carrier and sensor for NU anticancer medications.