Boron Nitride Nanotubes as a Container for 5-Fluorouracil Anticancer Drug Molecules: Molecular Dynamics Simulation Study

The interactions between 5-fluorouracil molecule and BNNTs have been studied at different sites from the tube center of mass along the tube axis. Besides, the adsorption energy along with other properties was investigated as well. The adsorption energy of 5-fluorouracil molecule encapsulated inside armchair boron nitride nanotubes, as an anticancer drug, were investigated with the aid of density functional theory. To mimic real situations, we studied the adsorption energy at room temperature and at human body temperature. Our results reveal that the encapsulation process of 5-fluorouracil molecule inside BNNTs is favorable processes with the best position close to the BNNTs center of mass. Moreover, we studied the HOMO?LUMO values, after the encapsulation process takes place. We found that, for both cases, the HOMO value increased slightly, while the LUMO value significantly reduced and therefore the energy gaps reduced. Finally, we calculated some quantum molecular descriptors in order to realize the molecular reactivity. Our results confirm that BNNTs might be used as a perfect 5-fluorouracil molecule anticancer drug carrier inside and outside the biological systems.