Functionalized (4,0) or (8,0) SWCNT as novel carriers of the anticancer drug 5-FU; A first-principle investigation

The objective of this article is to introduce a new means of hauling the anticancer drug, 5-Fluorouracil (5-FU). To this end, we investigate the electronic properties of the combination metallic ((4,0)) or semiconductive ((8,0)) single-wall carbon nanotubes (SWCNT) plus 5-FU drug. The calculations are carried out thorough the dispersion-corrected density functional theory, in the spin polarized mode, along with the Quantum-ESPRESSO computational package. We then repeat the calculations when the tubes are functionalized with chloromethyl or methyl radicals. Our computed adsorption energies demonstrate that the adsorption of 5-FU onto either pristine or functionalized SWCNTs (both kinds) is physical and exothermal so that the essence of the drug remains intact. Distinctively, the chloromethylated (8,0)SWCNT is shown to release the most energy when the drug is adsorbed, making it more suitable as a 5-FU carrier. Moreover, it is shown that a substantial magnetization exists in the latter combination, so that application of magnetic fields harmlessly guides the drug towards the target. We further demonstrate that this combination behaves as a bipolar semiconductor and thus external electric fields can also guide the drug. The material presented in this article, therefor, introduces a novel mechanism for anticancer drug 5-FU hauling as well as guiding.

Automated summary

This study investigates the electronic properties of metallic or semiconductive carbon nanotubes in combination with the anticancer drug 5-FU. It is found that chloromethylated (8,0) SWCNT releases the most energy and exhibits substantial magnetization, making it the most suitable carrier for 5-FU. The combination acts as a bipolar semiconductor and can be guided by both magnetic and electric fields.