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

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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.

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Authors and Affiliations

  1. Belarusian State University, ISEI BSU, Minsk, Republic of Belarus

    Siyamak Shahab & Aleksandra Strogova

  2. Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 13 Surganov Str., 220072, Minsk, Republic of Belarus

    Siyamak Shahab

  3. Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, 36 Skarina Str., 220141, Minsk, Republic of Belarus

    Siyamak Shahab

  4. Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran

    Masoome Sheikhi

  5. Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya

    Radwan Alnajjar

  6. Department of Chemistry, University of Cape Town, Rondebosch, 7701, South Africa

    Radwan Alnajjar

  7. Department of Medicinal Chemistry, Faculty of Pharmacy, Benghazi University, Benghazi, Libya

    Nagwa S. M. Kawafi

  8. Department of Chemistry, Ferdowsi University of Mashhad, Mashhad, Iran

    Sadegh Kaviani

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  1. Siyamak Shahab
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Shahab, S., Sheikhi, M., Alnajjar, R. et al. Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study. Adsorption 26, 913–924 (2020). https://doi.org/10.1007/s10450-019-00182-7

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