Simulating a heteroatomic CBN fullerene-like nanocage towards the drug delivery of fluorouracil

Abstract

ABSTRACT Fluorouracil or 5-fluoururacil (FU) has been used an important anti-cancer drug for for several types of cancers. Within this work, a model of C8B6N6 fullerene-like nanocage (CBN) for the drug delivery of FU. So, the quantum chemical density functional theory (DFT) calculations were performed to evaluate molecular and atomic features of the optimised models to affirm such a hypothesis for application in the drug delivery of FU. In this case, six bimolecular models of interacting CBN-FU complexes were detected based on the adsorption of FU by different positions at the surface of the CBN nanocage. The formation of the CBN-FU2 complex model was the strongest one. The structural analysis of FU could show that the urea-type oxygen atom (O2) had a significant role in the participation of FU in interactions with the CBN surface yielding the most favourable bimolecular model for the drug delivery of FU. The information provided by electronic molecular orbital descriptions and atomic quadrupole coupling constant (Cq) parameters affirmed the hypothesis of employing the proposed CBN fullerene-like nanocage for the drug delivery of FU anti-cancer. Accordingly, the quantum theory of atoms in molecules (QTAIM) indicated the physical interactions in the formation of CBN-FU complexes.