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

Studying the capability of graphene, BC₃, and NC₃ nanoflakes as Busulfan drug carriers in the presence of static electric field and solvent effects: quantum mechanical calculations

M. Rezaei-Sameti and N. Naserpour

Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, Iran

E-mail: mrsameti@malayeru.ac.ir

Received: 1 February 2024  Accepted: 15 April 2024

Abstract:

In this study, the interaction of graphene (G), BC₃ nanoflake (B), and NC₃ nanoflake (N) with Busulfan (BN) drugs under the influence of electrical fields and solvents is investigated. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) with 6-31G (d, p) basis set at ωB97XD level are employed to analyze the optimized geometrical structures, and various electronic and thermodynamic parameters of the BN&G, BN&BC₃, and BN&NC₃ complexes are calculated. The calculated results indicate that the interaction of BN with NC₃ nanoflake exhibits higher adsorption energy and enthalpy than BC₃ and G nanoflakes. The static electric field (SEF) enhances the dipole moment of BN&BC₃ and BN&NC₃ complexes, potentially facilitating drug binding to target cells and enhancing therapeutic effects. Furthermore, BC₃ nanoflake shows promise in designing sensitive and selective sensors for BN drugs. Nonlinear optics (NLO) results, UV–visible spectra, and infrared (IR) spectra serve as effective methods for drug detection. The bonding nature between BN drug and studied nanoflakes is identified as van der Waals and electrostatic type. Overall, the calculated results indicate that BC₃ and NC₃ nanoflakes can emerge as promising candidates for the sensitive sensor of BN drugs and targeted drug delivery to cancer cells, respectively.

Keywords: Busulfan drug; Graphene; BC3 and NC3; DFT; SEF; AIM; NLO

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-024-03472-9

Chemical Papers 78 (10) 5805–5821 (2024)