Si-doped phagraphene as a drug carrier for adrucil anti-cancer drug: DFT studies

In 2015, phagraphene was introduced as a novel nanostructure, opening a new avenue in carbonaceous nanomaterial research. Herein, we investigated the potential application of phagraphene as a drug delivery system for anti-cancer adrucil, based on the density functional theory calculations. Results indicate that adrucil drug very weakly interacts with the phagraphene with adsorption energy about -2.9 kcal/mol. This makes the phagraphene inappropriate for the drug delivery. To overcome this problem, the phagraphene is doped with different impurity atoms including B, Al, and Si. It was found that the reactivity of the studied systems is as follows: Al-doped > Si-doped > B-doped > pristine phagraphene. Although doping of phagraphene with B atom increases the reactivity, the electronic properties of the B-doped phagraphene considerably change at the presence of the drug which makes it unsuitable for drug delivery. Also, the Al-doped phagraphene suffers from a large desorption time because of a large negative adsorption energy (-41.8 kcal/mol). Among the all systems, we predicted that Si-doped phagraphene is more appropriate for adrucil delivery because of a moderate adsorption energy (-14.0 kcal/mol), a short recovery time (0.02 s), and electronically harmless adsorption property. (C) 2018 Elsevier B.V. All rights reserved.