In this study, the interaction of graphene (G), BC3 nanofake (B), and NC3 nanofake (N) with Busulfan (BN) drugs under the infuence of electrical felds 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 nanofake exhibits higher adsorption energy and enthalpy than BC3 and G nanofakes. The static electric feld (SEF) enhances the dipole moment of BN&BC3 and BN&NC3 complexes, potentially facilitating drug binding to target cells and enhancing therapeutic efects. Furthermore, BC3 nanofake shows promise in designing sensitive and selective sensors for BN drugs. Nonlinear optics (NLO) results, UV–visible spectra, and infrared (IR) spectra serve as efective methods for drug detection. The bonding nature between BN drug and studied nanofakes is identifed as van der Waals and electrostatic type. Overall, the calculated results indicate that BC3 and NC3 nanofakes can emerge as promising candidates for the sensitive sensor of BN drugs and targeted drug delivery to cancer cells, respectively
