1. 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.
- Author
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Rezaei-Sameti, M. and Naserpour, N.
- Abstract
In this study, the interaction of graphene (G), BC
3 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. [ABSTRACT FROM AUTHOR]- Published
- 2024
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