Graphene-like BC3 and NC3 flakes as promising drug delivery systems

• Published in: Physica. E, Low-dimensional systems & nanostructures Low-dimensional systems & nanostructures, 2021-05, Vol.129, p.114633, Article 114633
• Main Authors: Chen, Weizhen, Li, Sikai, Wang, Rong, Wu, Xin
• Format: Article
• Language: English
• Subjects: Anticancer drug; BC3; Density functional theory; Drug delivery; Graphene; NC3
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2021.114633

In recent years, two-dimensional nanostructures have become some of the most interesting to be studied for application in the drug delivery. Novel two-dimensional layers, denoted by BC3 and NC3 flakes, have been previously synthesized. Motivated by these interesting nanomaterials, in the present study, we have investigated the pristine graphene as well as BC3 and NC3 flakes as versatile drug delivery systems. The main objective of the present work is to study the interaction of graphene, BC3, and NC3 flakes with 5-fluorouracil (FU) anticancer drug using the density functional theory (DFT). We found that the more negative values of adsorption energies in the solvent phase reveal that the considered flakes can improve their solubility and modify their interaction with the drug in the aqueous phase. Also, our ultraviolet–visible analysis shows that the electronic spectra of the drug/sheet complexes show a blue shift toward lower wavelengths. To gain insight into the binding features of considered systems with FU drug, the Atoms in Molecules analysis was also performed. Our results determine the electrostatic features of the drug/BC3 flake bonding. Therefore, ore calculations demonstrated that the graphene-like BC3 flake could be used as potential carrier for the delivery of the 5-fluorouracil anticancer drug. Graphene-like BC3 flake as versatile drug delivery system. [Display omitted] •The stability and electronic properties of graphene-like BC3 and NC3 flakes were studied.•The 5-fluorouracil adsorption on the surface of BC3 is more favorable than the NC3.•Electronic spectra of drug/flake complexes exhibit a blue shift toward lower wavelengths.•BC3 flake could be used as potential carrier for delivery of 5-fluorouracil in the nanomedicine domain.