Efficient delivery of anticancer 5-fluorouracil drug by alkaline earth metal functionalized porphyrin-like porous fullerenes: A DFT study.

Autor: Esrafili MD; Department of Chemistry, Faculty of Basic Sciences, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran. Electronic address: esrafili@maragheh.ac.ir., Kadri M; Department of Chemistry, Faculty of Basic Sciences, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2023 May; Vol. 120, pp. 108403. Date of Electronic Publication: 2023 Jan 07.
DOI: 10.1016/j.jmgm.2023.108403
Abstrakt: Finding and developing effective targeted drug delivery systems has emerged as an attractive approach for treating a wide range of diseases. In the present study, the potential of alkaline earth metal functionalized porphyrin-like porous C 24 N 24 fullerenes for delivering 5-fluorouracil (5FU) anticancer drug is assessed using density functional theory calculations. The goal is to evaluate how the addition of alkaline earth metals to C 24 N 24 enhances the adsorption capabilities of this system towards 5FU drug. The adsorption energies and charge transfers are determined in order to evaluate the strength of the interaction between the 5FU and fullerene surfaces. According to the results, adding alkaline earth metals increases the drug's adsorption energy on the C 24 N 24 fullerene. In all cases, the drug molecule interacts with the metal atom through its CO group. Furthermore, the adsorption strength of the 5FU increases with metal atom size (Ca > Mg > Be), which is connected to the polarizability of these atoms. The adsorption energies of 5FU are shown to be highly sensitive on solvent effects and the acidity of the environment. The adsorption strength of 5FU decreases within the solvent (water), allowing it to be released more easily. The moderate adsorption energies and short desorption times of 5FU imply that it is reversibly adsorbed on the functionalized fullerenes.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2023 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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