Investigation of encapsulation of Talzenna drug into carbon and boron-nitride nanotubes [CNT(8,8-7) and BNNT(8,8-7)]: a
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ORIGINAL PAPER
Investigation of encapsulation of Talzenna drug into carbon and boron‑nitride nanotubes [CNT(8,8‑7) and BNNT(8,8‑7)]: a DFT study Fatemeh Azarakhshi1 · Masoome Sheikhi2 · Siyamak Shahab3,4,5 · Mehrnoosh Khaleghian6 · Kseniya Sirotsina3 · Hanna Yurlevich3 · Darya Novik3 Received: 20 August 2020 / Accepted: 26 October 2020 © Institute of Chemistry, Slovak Academy of Sciences 2020
Abstract The aim of this work is a study of the encapsulation and intermolecular non-bonded interaction of an anticancer drug Talzenna into carbon nanotube [CNT(8,8-7)] and boron nitride nanotube [BNNT(8,8-7)]. The interaction effects of Talzenna with the CNT and BNNT on electronic and adsorption properties were theoretically investigated in the solvent phase at the M062X/6-311G* level of theory. With the encapsulation of Talzenna drug, the electronic properties of the CNT and BNNT nanotubes change significantly. The electronic spectra of the Talzenna drug, complexes CNT/Talzenna and BNNT/Talzenna in the solvent water were calculated by Time-Dependent Density Functional Theory (TD-DFT) for the study of adsorption effect. According to the natural bond orbital (NBO) results, all three molecules Talzenna, CNT and BNNT play as electrons donor and acceptors at the complexes CNT/Talzenna and BNNT/Talzenna. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in molecules Talzenna, CNT and BNNT. Based on the results, CNT(8,8-7) and BNNT(8,8-7) can be used as a drug delivery system for the transportation of Talzenna as anticancer drug within the biological systems. Keywords Talzenna · CNT(8,8-7) · BNNT(8,8-7) · DFT · NBO
Introduction
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11696-020-01407-8) contains supplementary material, which is available to authorized users.
Carbon nanotubes (CNTs) are drug delivery systems applicable in biology and medicine (Padma and Jain 2014; Bae et al. 2013). CNTs can deliver anticancer drugs into target cells through penetrating to cell membranes. After
* Fatemeh Azarakhshi [email protected]
1
Department of Chemistry, Varamin‑Pishva Branch, Islamic Azad University, Varamin, Iran
Masoome Sheikhi [email protected]
2
Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgān, Iran
Siyamak Shahab [email protected]
3
Belarusian State University, ISEI BSU, Minsk, Republic of Belarus
Mehrnoosh Khaleghian [email protected]
4
Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 13 Surganov Str., 220072 Minsk, Republic of Belarus
5
Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, 36 Skarina Str., 220141 Minsk, Republic of Belarus
6
Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran
Kseniya Sirotsina [email protected] Hanna Yurlevich [email protected] Darya Novik [email protected]
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