▎ 摘　　要

The adsorption mechanism of Flutamide (FLU) anticancer drug on the surface of two-dimensional (2D) drug-delivery materials is studied in the gas phase and water media. In this study, we carried out density functional theory (DFT) calculation to survey the potential application of pristine graphene (GNs), hexagonal boron nitride (h-BN), and boron carbide (BC3) sheets as a substrate to carry and deliver drug molecule. The structural and electronic properties and also the adsorption energies of designed complexes are assessed. All adsorption and solvation energies are negative values that declare that all examined structures can be reliable and the synergistic effects of the targeted molecule with the selected nanosheets are a spontaneous process. Optimized structures suggest that the most favorable adsorption site of FLU on the surface of the selected nanosheets is the parallel mode. By means of an AIM analysis, we receive the main and essential parameters such as the positive and negative measurements of Laplacian and total electron energy density properties, respectively, indicating that the nature of interaction in desired complexes is partially covalent. According to the NBO results, in the FLU/GNs and FLU/h-BN complexes, the charges are transferred from the GNs and h-BN nanosheets to the Flutamide molecule, while in the FLU/BC3 complexes, charge transfer occurs from the drug molecule to the BC3 sheet. To have a better chemically view of the reactions and stability of the obtained complexes, quantum molecular descriptors are calculated. It appears that the considered nanosheets can be employed as delivery systems for the drug to transfer FLU drug in the biological environment. Compared with selected nanosheets, BC3 nanosheet could be a more suitable candidate for delivering FLU drug within the biological systems. (C) 2021 Elsevier B.V. All rights reserved.