Computational study on the thioguanine anticancer drug interaction with AIN nanostructures: DFT outlook of solvent effect, AIM analysis and Marcus theory of electron-transfer

The present investigation is mainly focused on the process resulting in the binding of thioguanine (TG) to the AlN nanostructures. In order to realize this objective, the calculations were conducted by employing the density functional theory. Such calculations include the estimation of the energy band gap, calculation of the TG's adsorption energy, analysis of charge transfers, scrutiny of energy band gap variations, and characterizing the types of interactions resulting from the adsorption of TG onto the AlN nanostructures. By employing the AIM technique, an investigation was conducted so as to scrutinize the characteristics of the AlN nanostructures-TG binding characteristics. Our discovered findings clarify the electrostatic properties of the TG-AlN nanosheet interaction. Furthermore, given the presence of TG, the electrical conductivity characteristic of the AlN nanostructures was augmented. Such an intriguing outcome indicates that these AlN nanomaterials can be potentially used as chemical sensors, which can generate an electronic signal as soon as this chemically modified amino acid is detected. Based on the observed sensitivity sequence, it can be alleged that the maximum sensitivity belongs to the AlN nanosheets, followed by AlN nanotubes and AlN nanoclusters. All in all, this investigation presents convincing proof that supports the fact that the nanosheets made of aluminum nitride are superb choices to detect TG in comparison with the other AlN nanostructures.