A Comprehensive Theoretical Analysis of Carmustine Interaction with Graphene and Boron Carbon Nitride Nanoflakes: Implications of Solvent Dynamics from DFT and AIM Studies

Rezaei Sameti, Mahdi; Nikkho, Khadigeh

doi:10.22036/pcr.2025.545590.2740

A Comprehensive Theoretical Analysis of Carmustine Interaction with Graphene and Boron Carbon Nitride Nanoflakes: Implications of Solvent Dynamics from DFT and AIM Studies

Document Type : Regular Article

Authors

Mahdi Rezaei Sameti

Khadigeh Nikkho

Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, 65174, Iran

https://doi.org/10.22036/pcr.2025.545590.2740

Abstract

Targeted drug delivery remains a central challenge in modern therapeutics, aiming to maximize efficacy while minimizing side effects. Nanomaterials, especially graphene and its derivatives, are promising candidates for drug delivery systems. Herein, density functional theory (DFT) calculations at the ωB97XD/6-31G(d,p) level were employed to investigate the adsorption of Carmustine (Cm), an anticancer agent, on graphene, BC3, and NC3 nanoflakes. Structural optimization and adsorption energy (Eads) analyses reveal that NC3 exhibits stronger adsorption toward Cm compared with BC3 and graphene, suggesting superior carrier potential. The spontaneity of adsorption is confirmed by negative Gibbs free energy (ΔG) values in both gas and aqueous phases. Electronic structure analyses indicate the stability order Cm&BC3 < Cm&NC3 < Cm&G, highlighting BC3 and NC3 as suitable for sensitive drug-tracking sensors. Further insights from electron localization function (ELF), atoms in molecules (AIM), and reduced density gradient (RDG) analyses confirm predominantly non-covalent, electrostatic interactions. Ultraviolet-visible (UV-Vis) spectra exhibit notable shifts, supporting the feasibility of monitoring Cm within biological systems. These findings identify NC3 and BC3 nanoflakes as promising candidates for advanced drug delivery and tracking applications.

Graphical Abstract