Investigation of encapsulation of Talzenna drug into carbon and boron-nitride nanotubes [CNT(8,8-7) and BNNT(8,8-7)]: a DFT study

被引：0
作者：
Fatemeh Azarakhshi
Masoome Sheikhi
Siyamak Shahab
Mehrnoosh Khaleghian
Kseniya Sirotsina
Hanna Yurlevich
Darya Novik
机构：
[1] Islamic Azad University,Department of Chemistry, Varamin
[2] Islamic Azad University,Pishva Branch
[3] Belarusian State University,Young Researchers and Elite Club, Gorgan Branch
[4] ISEI BSU,Institute of Physical Organic Chemistry
[5] National Academy of Sciences of Belarus,Institute of Chemistry of New Materials
[6] National Academy of Sciences of Belarus,Department of Chemistry, Islamshahr Branch
[7] Islamic Azad University,undefined
来源：
Chemical Papers | 2021年 / 75卷
关键词：
Talzenna; CNT(8,8-7); BNNT(8,8-7); DFT; NBO;
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摘要：
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.
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页码：1521 / 1533
页数：12
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