Effects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT-fluorouracil compound

Document Type: Reasearch Paper


Laboratory of Nano Computations (LNC), Department of Nanotechnology, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran.



Density functional theory (DFT) calculations were performed to investigate the effects of a carbon nanotube (CNT) on the properties of the fluorouracil (F-Uracil) anticancer drug. To achieve the purpose, a molecular model including both of F-Uracil and CNT molecules was created to represent the CNT@F-Uracil compound. The optimized parameters indicated that the new compound could show new properties different from the original F-Uracil. The obtained chemical shielding parameters also indicated that the electronic properties of oxygen and fluorine atoms could detect notable changes whereas those of carbon and hydrogen atoms are almost negligible. Moreover, the most changes of properties were observed for nitrogen atom number one, in which make the connection link of the CNT group to the F-Uracil molecule. The changes of properties of other nitrogen atom are almost negligible.