An in-silico study of the adsorption of 6-mercuptopurine on pristine, Al-, and Ga-doped boron nitride nanosheets; DFT, TD-DFT, NBO, and QTAIM

The study used DFT and TD-DFT to investigate the potential of pristine, Al-, and Ga-doped BN nanosheets for delivering the anticancer drug 6-Mercaptopurine (6-MP) and for detecting and removing excess 6-MP in the environment. The study found that the BN nanosheet is a suitable vehicle for delivering the 6-MP drug, while Al- and Ga-doped BN nanosheets are viable adsorbents for removing excess 6-MP in the environment. The HOMO-LUMO gap energies and work functions of the nanosheets were also calculated, and the study found that all three nanosheets could be used as sensors for detecting the presence of 6-MP. Additionally, the study found that the Ga-doped BN nanosheet may change color due to 6-MP adsorption.