International Journal of Nano Dimension (Int. J. Nano Dimens.) Effects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT-fluorouracil compound Volume 3 (2012) Issue 3, March 2013 2024 03 01 Effects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT-fluorouracil compound 10.7508/ijnd.2012.03.001 EN Elahe Naderi Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran 0000-0001-9346-4901 Journal Article 2024 03 01 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.