▎ 摘　　要

In recent years, drug delivery systems based on nanostructures have become some of the most interesting to be studied. In the present work, we have explored a new allotrope of carbon, which is tetragonal, known as T-graphene (TG) and its boron nitride analogue (TBN) as versatile drug delivery systems. The purpose of the present work is to study the interaction of TG and TBN nanosheets with 5-fluorouracil (F), 6-thioguanine (T) and 6-mercaptopurine (M) anticancer drugs using the density functional theory (DFT). We found that the higher value of adsorption energies (more negative) in the solvent phase reveals that the TG and TBN nanosheets can improve their solubility and change their interaction with the drugs in the aqueous phase. Also, our ultraviolet-visible analysis presents that the electronic spectra of the drug-nanosheet complexes show a red shift toward higher wavelengths (lower energies). To go further and gain insight into the binding features of considered systems with studied drugs, the Atoms in Molecules analysis was performed. Our results determine the electrostatic features of the drug-nanosheets bonding. Consequently, the results demonstrated that the TG and TBN could be used as potential carriers for the delivery of anticancer drugs. [GRAPHICS]