Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube.

[Display omitted] • The energy of adsorption of the cluster has been calculated. • Weak interaction analysis has been performed. • QTIAM, NBO, and conceptual DFT considerations were employed to study the systems. • NCI analysis was performed to consider the non-covalent interactions. The boron nitride nanotube (BNNT), Al-doped boron nitride (BAlNNT), and BC2N nanotube nanotubes (BC2NNT) have been used to use their outer surface as a suitable substrate for the adsorption of the Fluorouracil (5-FU) drug molecule. The computational framework used in the study of intermolecular interactions of species participating in the adsorption process was density functional theory (DFT). Various functionals, including PBE0, M06-2X, ωB97XD, and B3LYP-D3 have been employed to study the effects of electronic properties well. Also, the successful basis set 6-311G(d) has been used in all calculations. Different wave function analyses have been used to determine the type of intermolecular interactions, including natural bond orbital (NBO), non-covalent interactions (NCI), quantum theory of atoms in molecules (QTAIM) using B3LYP-D3/6-311G(d) model chemistry. All methods reveal the consistency and physical adsorption of the drug molecule onto the nanostructures. The strength and sensitivity of adsorption between the mentioned nanotubes are BAlNNT > BC2NNT > BNNT. The HOMO–LUMO energy gaps are found to be 6.545, 8.127, and 7.027 eV for BNNT, BNAlNT, and BC2NNT respectively, and depicted through the density of states (DOS) diagrams. Higher 5-FU drug adsorption energy for Al-doped BNNT indicates that the Al-doped BNNT can be used to design a 5-FU drug nanocarrier. [ABSTRACT FROM AUTHOR]