ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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 Azarakhshi, Masoome Sheikhi, Siyamak Shahab, Mehrnoosh Khaleghian, Kseniya Sirotsina, Hanna Yurlevich, and Darya Novik

Department of Chemistry, Varamin-Pishva Branch, Islamic Azad University, Varamin, Iran

E-mail: f_azarakhshi@yahoo.com

Received: 20 August 2020  Accepted: 26 October 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

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-020-01407-8

Chemical Papers 75 (4) 1521–1533 (2021)