theoretical investigation of encapsulation of 5-fluorouracil into the bnnts

the electronic structure and properties of the armchair boron nitride nanotubes (bnnts) interacted with the 5-fu drug, as an anticancer drug, are studied at the b3lyp/6-31g(d,p) level of theory. d3-corrections were carried out for the treatment of intermolecular interactions in the encapsulated nanotubes, exactly. results have shown that the encapsulation of 5-fu molecule is a favorable process, with a few exceptions. furthermore, homo–lumo analysis indicated that, after the adsorption process, the homo value slightly increased, while the lumo value in these systems significantly reduced in the drug@bnnts complexes. so, the energy gaps between homo and lumo (eg) are reduced, which emphasis on the greater intermolecular bond strength. the stability and reactivity of the drug@bnnts complexes have been examined from the magnitudes of the chemical reactivity descriptors such as chemical potential, global hardness, and electrophilicity index. as a consequence, bnnts can be considered as a drug delivery vehicle for the transportation of 5-fu as anticancer drug within the biological systems.