Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate

• Published in: Computational and theoretical chemistry 2024-11, Vol.1241, p.114847, Article 114847
• Main Authors: Kosar, Naveen, Amjad, Maira, Ahmed, Mohammad Z., Raja, M., Mahmood, Tariq
• Format: Article
• Language: English
• Subjects: 5-Fluorouracil; Anti-cancer; B2C2N2; Carmustine; DFT
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114847

[Display omitted] •B2C2N2 is explored as potential anticancer drug delivery system.•The interaction of 5-Fluorouracil and Carmustine with B2C2N2 is investigated via DFT methods.•The anticancer drug-B2C2N2 complexes are found thermodynamically and electronically stable.•FMOs energy gap of B2C2N2 changed upon interaction with the drugs.•Noncovalent interactions are confirmed through NCI analysis. 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.