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Adsorption

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28.11.2019

Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study

verfasst von: Siyamak Shahab, Masoome Sheikhi, Radwan Alnajjar, Nagwa S. M. Kawafi, Sadegh Kaviani, Aleksandra Strogova

Erschienen in: Adsorption | Ausgabe 6/2020

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Abstract

The main purpose of this study is a better comprehension of the non-bonded interaction between an anticancer drug Ciclopirox and carbon nanotube [CNT(6,6-6)]. The electronic structure and adsorption properties of the molecule Ciclopirox over the surface of CNT were theoretically studied in the solvent phase at the B3LYP/6-31G* level of theory for the first time. The electronic spectra of the Ciclopirox drug, CNT(6,6-6) and complex CNT(6,6-6)/Ciclopirox in solvent water were calculated by time dependent density functional theory (TD-DFT) for the investigation of adsorption effect. The non-bonded interaction effects of the Ciclopirox drug with CNT(6,6-6) on the chemical shift tensors and natural charge have been also detected. According to the natural bond orbital (NBO) results, the molecule Ciclopirox and CNT(6,6-6) play as both electron donor and acceptor at the complex CNT(6,6-6)/Ciclopirox. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules drug and CNT. As a consequence, CNT(6,6-6) can be considered as a drug delivery system for the transportation of Ciclopirox as anticancer drug within the biological systems.

Vorheriger Artikel The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation

Nächster Artikel Density functional theory study towards investigating the adsorption properties of the γ-Fe2O3 nanoparticles as a nanocarrier for delivery of Flutamide anticancer drug

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Titel: Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study
verfasst von: Siyamak Shahab
Masoome Sheikhi
Radwan Alnajjar
Nagwa S. M. Kawafi
Sadegh Kaviani
Aleksandra Strogova
Publikationsdatum: 28.11.2019
Verlag: Springer US
Erschienen in: Adsorption / Ausgabe 6/2020
Print ISSN: 0929-5607
Elektronische ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-019-00182-7

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