Evaluating the drug delivery potential of graphene, BC3, and NC3 nanosheets for cyclophosphamide: A computational study analyzing static electric field and solvent effects through DFT, TD-DFT, and NLO techniques

Abstract

This study explores the interaction between cyclophosphamide (CP) and graphene (G), BC3 nanosheets (B), and NC3 nanosheets (N) under static electric fields (SEFz + 0.01 to SEFz + 0.04 a.u) using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Negative adsorption energy (Eads) and enthalpy (ΔH) values indicate favorable complex formation in gas and water environments for CP-drug&G, CP-drug&BC3, and CP-drug&NC3. Highlighted Eads values in models B1 (−29.61 kcal/mol) and B3 (−27.18 kcal/mol) suggest strong CP-drug and BC3 nanosheet interaction. AIM, RDG, and ELF analyses confirm noncovalent interactions. Increased total polarizability (αtot) and first hyperpolarizability (βtot) indicate potential traceability of CP-drug&nanosheet complexes. SEF fields enhance dipole moment and reactivity, highlighting BC3 nanosheets as promising candidates for designing carriers and sensors for targeted CP-drug delivery. The future outline includes further investigations into the dynamics of CP-drug&nanosheet complexes and their applications in drug delivery and sensing technologies.