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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 Siyamak Shahab1,2,3 · Masoome Sheikhi4 · Radwan Alnajjar5,6 · Nagwa S. M. Kawafi7 · Sadegh Kaviani8 · Aleksandra Strogova1 Received: 22 April 2019 / Revised: 10 July 2019 / Accepted: 15 November 2019 © Springer Science+Business Media, LLC, part of Springer Nature 2019

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. Keywords  Ciclopirox · CNT(6,6-6) · DFT · Charge transfer

1 Introduction Electronic supplementary material  The online version of this article (https​://doi.org/10.1007/s1045​0-019-00182​-7) contains supplementary material, which is available to authorized users.

Carbon nanotubes (CNTs) are one of the most tumortargeted drug delivery systems which are widely used in biology and medicine (Liu et al. 2009; Peretz and Regev 3



* Masoome Sheikhi [email protected]

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

4



Radwan Alnajjar [email protected]

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

5



Nagwa S. M. Kawafi [email protected]

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

6



Sadegh Kaviani [email protected]

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

7



Aleksandra Strogova [email protected]

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

8



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

* Siyamak Shahab [email protected]

1



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



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