Encapsulation of anticancer drug Ibrance into the CNT(8,8-7) nanotube: A study based on DFT method

Article type: Research Article

Authors: Tavakoli, Ziba^{a; *} | Sheikhi, Masoome^b | Shahab, Siyamak^{c; d; e} | Kaviani, Sadegh^f | Sheikhi, Batool^g | Kumar, Rakesh^h

Affiliations: [a] Department of Chemistry, Gachsaran Branch, Islamic Azad University, Gachsaran, Iran | [b] Independent Researchers, Gonbad-e-Kavoos, Iran | [c] Belarusian State University, ISEI BSU, Minsk, Republic of Belarus | [d] Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, Minsk, Republic of Belarus | [e] Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, Minsk, Republic of Belarus | [f] Research Center for Modeling and Computational Sciences, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran | [g] Madaen Subspecialty Hospital, Tehran, Iran | [h] Department of Chemistry, MCM DAV College Kangra, Kangra, Himachal Pradesh, India

Correspondence: [*] Corresponding authors. Ziba Tavakoli, Department of Chemistry, Gachsaran Branch, Islamic Azad University, Gachsaran, Iran. E-mails: [email protected] & [email protected].

Abstract: In this research, a DFT calculation was performed for study to investigate the encapsulation of the anticancer drug Ibrance into CNT(8,8-7) by using M062X/6-311G* level of theory in the solvent water. TD-DFT method was used to compute the electronic spectra of the Ibrance drug, CNT(8,8-7) and complex CNT(8,8-7)/Ibrance in aqueous medium for the study of non-bonded interaction effect. The non-bonded interaction effects of Ibrance drug with CNT(8,8-7) on the electronic properties and natural charges have been also studied. The results display the change in title parameters after process adsorption. According to NBO results, the molecule Ibrance and CNT(8,8-7) play as both electron donor and acceptor at the complex CNT(8,8-7)/Ibrance. Charge transfer, on the other hand, occurs between the bonding, antibonding, or nonbonding orbitals of Ibrance drug and CNT (8,8-7). According to QTAIM analysis and the LOL and ELF values, all intermolecular bonds in the complex are non-covalent in nature. As a result, CNT(8,8-7) can be thought of as a drug delivery system for transporting Ibrance as an anticancer drug within biological systems.

Keywords: Ibrance, CNT(8, 8-7), DFT, charge transfer, QTAIM analysis

DOI: 10.3233/MGC-210094

Journal: Main Group Chemistry, vol. 21, no. 2, pp. 353-371, 2022