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.

کلیدواژه ها:

5-fluorouracil ، BNNTs ، encapsulated anticancerdrugs ، HOMO–LUMO analysis