Abstract
Presently, many studies are directed toward the design of new drug delivery systems. Inspired by a fascinating finding of a new carbon allotrope, namely graphyne (GY), we suggest the pristine and BN analogue of GY (BNY) nanosheets in the drug delivery applications. The purpose of the present study is to investigate the interaction of an anti-cancer drug (hydroxyurea (HU)) with GY and BNY nanosheets by means of the density functional theory (DFT). Results show that the GY nanosheet with B and N atoms could remarkably increase the tendency of nanosheet for adsorption of HU drug. Also, our ultraviolet-visible results show that the electronic spectra of the drug/nanosheet complexes exhibit a red shift toward higher wavelengths (lower energies). It was found that the HU/BNY had high chemical reactivity, which was important for binding of the drug onto the target site. In order to go further and gain insight into the binding features of considered systems with HU drug, the Atoms in Molecules (AIM) analysis was performed. Our results determine the strong interaction features of the HU/BNY bonding. Consequently, the present study demonstrated that the BNY could be used as potential carrier for delivery of HU drug.
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