Quantum chemical exploration of B₂C₂N₂ nanosheet as anticancer drug delivery substrate

Inorganic nanosheets, such as B₂N₂C₂, are a focus of research for advanced materials. B₂N₂C₂ exhibits exceptional thermal stability, high mechanical strength, and excellent electrical conductivity, making it ideal for applications in electronics, energy storage devices, and sensors. In this study, we investigated the drug-carrying capabilities of B₂N₂C₂ nanosheet toward anticancer F-Uracil (FU) and Carmustine (BCNU) using Density Functional Theory (DFT) calculations. Interaction energy values of −19.36 and −22.17 kcal/mol for FU@B₂N₂C₂ and BCNU@ B₂N₂C₂ complexes indicate their thermodynamic stability. NBO charge analysis shows the charge transfer from the surface to the analytes in the BCNU@B₂N₂C₂ complex and from the analyte to the surface in the FU@B₂N₂C₂ complex. The HOMO-LUMO energy gap of pure B₂N₂C₂ (3.25 eV) is decreased to 3.22 eV after drug adsorption. Noncovalent interaction (NCI) analysis confirmed the existence of noncovalent interactions between drugs and the B₂N₂C₂ sheet. Total density of states (TDOS) spectra provided information about the energy states of electrons in pure B₂N₂C₂ and drug@B₂N₂C₂ complexes. These findings highlight the potential of B₂N₂C₂ nanosheet as targeted drug delivery substrate for anticancer drugs in future.