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

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 solve...

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Bibliographic Details
Published in:Adsorption : journal of the International Adsorption Society 2020-08, Vol.26 (6), p.913-924
Main Authors: Shahab, Siyamak, Sheikhi, Masoome, Alnajjar, Radwan, Kawafi, Nagwa S. M., Kaviani, Sadegh, Strogova, Aleksandra
Format: Article
Language:English
Subjects:
Adsorption
Cancer
Carbon nanotubes
Charge transfer
Chemical equilibrium
Chemistry
Chemistry and Materials Science
Density functional theory
Drug delivery systems
Electronic spectra
Electronic structure
Engineering Thermodynamics
Heat and Mass Transfer
Industrial Chemistry/Chemical Engineering
Molecular structure
Solvents
Surfaces and Interfaces
T.I.: Adsorption in Drug Delivery
Tensors
Thin Films
Time dependence
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Summary: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.
ISSN:0929-5607
1572-8757
DOI:10.1007/s10450-019-00182-7