Understanding the adsorption performance of T-G, T-BN, T-AlN, and T-GaN nanosheets toward the thioguanine anticancer drug via DFT calculations

In this study, the sensitivity and reactivity of the T-graphene (T-G), T-boron nitride (T-BN), T-aluminum nitride (T-AlN), and T-gallium nitride (T-GaN) as carriers for thioguanine (Tg) anticancer drug have been explored using DFT simulations. The interactions between nanosheets and Tg have been studied by analyzing adsorption behavior, charge transfer, dipole moment, quantum molecular descriptors, work function, solvation effect, and COSMO surface. Adsorption behavior of T-G is enhanced after modifying it to T-AlN and T-GaN. The adsorption energy of T-G is −23.55 kcal/mol, which is increased to −36.32 and −39.75 kcal/mol when T-G is modified to T-AlN and T-GaN in gas media. In water media, the values of adsorption energy are −26.89 and −27.40 kcal/mol for T-AlN and T-GaN nanosheets. Charge transfer analysis also discloses that a significant amount of charge is transferred during the adsorption process. In addition, energy gaps are reduced by 48.73% and 35.69% for T-AlN and T-GaN after the adsorption of Tg. Moreover, dipole moment, work function, and COSMO analysis suggested that T-AlN and T-GaN nanosheets could be suitable carriers for Tg anticancer drug.