European Journal of Chemistry 2022, 13(1), 69-77 | doi: | Get rights and content

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Theoretical study of a single-walled carbon nanotube and a cellulose biofiber as 5-fluorouracil anti-cancer drug carriers

Eshraq Ahmed Abdullah (1,*) orcid

(1) Department of Chemistry, Faculty of Education, Taiz University, Taiz, 009674, Yemen
(*) Corresponding Author

Received: 26 Sep 2021 | Revised: 22 Nov 2021 | Accepted: 23 Nov 2021 | Published: 31 Mar 2022 | Issue Date: March 2022


Chemotherapy is one of the most valuable and widely available option in cancer treatment. However, a method of delivering the drug to achieve a therapeutic effect still a considerable challenge. Therefore, this study seeks to identify the non-bonding interaction of 5-fluorouracil anticancer drug with a single walled carbon nanotube and a Cellulose bio-fiber using density functional theory and molecular mechanics simulations. To do that, adsorption locator and DMol3 modules were utilized to determine the electronic and optical properties of carriers before and after adsorption processes. The interaction energies indicate that the 5-fluorouracil molecule can physically adsorb and the optimized geometries are stable. The charge transfer occurs between N4-H10 bond of the 5-fluorouracil molecule and the cellulose carrier by a synergistic effect of hydrogen bond formation and van der Waals forces. This effect smoothly transforms into van der Waals interactions by O3, N4, and N5 atoms in the case of single-walled carbon nanotubes. There is a clear difference in the absorption peak and a significant narrowing of the molecular energy gap of a cellulose complex because of the shifting of the electron accepting center to a drug molecule. The conductor-like screening model shows the affinity of the complexes toward hydrogen bond acceptor, which enhances their solubility in biological systems. A remarkable influence in the case of the cellulose complex works as a starting point to use natural polymers as drug delivery carriers.


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European Journal of Chemistry


Adsorption; Drug delivery; 5-Fluorouracil; DMol3 module; Cellulose biofiber; Single walled carbon nanotube

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DOI: 10.5155/eurjchem.13.1.69-77.2188

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How to cite

Abdullah, E. Eur. J. Chem. 2022, 13(1), 69-77. doi:10.5155/eurjchem.13.1.69-77.2188
Abdullah, E. Theoretical study of a single-walled carbon nanotube and a cellulose biofiber as 5-fluorouracil anti-cancer drug carriers. Eur. J. Chem. 2022, 13(1), 69-77. doi:10.5155/eurjchem.13.1.69-77.2188
Abdullah, E. (2022). Theoretical study of a single-walled carbon nanotube and a cellulose biofiber as 5-fluorouracil anti-cancer drug carriers. European Journal of Chemistry, 13(1), 69-77. doi:10.5155/eurjchem.13.1.69-77.2188
Abdullah, Eshraq. "Theoretical study of a single-walled carbon nanotube and a cellulose biofiber as 5-fluorouracil anti-cancer drug carriers." European Journal of Chemistry [Online], 13.1 (2022): 69-77. Web. 2 Jul. 2022
Abdullah, Eshraq. "Theoretical study of a single-walled carbon nanotube and a cellulose biofiber as 5-fluorouracil anti-cancer drug carriers" European Journal of Chemistry [Online], Volume 13 Number 1 (31 March 2022)

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