BN nanocone as a nanocarrier and sensor for the targeted drug delivery and detection of lomustine: A DFT outlook

The research delved into the practicality of using boron nitride (BN) nanocones as advanced nanocarriers and sensors for the targeted delivery and detection of Lomustine (LMT), a chemotherapeutic agent. Employing density functional theory (DFT) calculations, the study meticulously analyzed the interaction dynamics between LMT molecules and BN nanocones in three distinct configurations to pinpoint the most stable arrangement. The results unveiled that the interaction was highly exothermic and spontaneous, indicating that it is energetically favorable for LMT to bind with BN nanocones. Further investigations assessed the role of environmental factors such as the presence of water as a solvent and variations in temperature on the thermodynamic parameters of the interaction. The data revealed that these external conditions exerted minimal influence on the interaction's dynamics. The Frontier Molecular Orbital Analysis revealed a reduction in the BN nanocone's bandgap from ۸.۹۵۸ eV to ۵.۵۶۵ eV, representing a decrease of approximately ۳۰%. This substantial reduction in bandgap implies a notable improvement in the electrochemical conductivity of BN nanocones during the uptake of LMT. Improved conductivity emerges as a significant advantage, positioning BN nanocons as highly valuable for use in both drug delivery systems and electrochemical detection tools for LMT diagnostics.

کلیدواژه ها:

BN Nanocone ، Lomustine ، Density functional theory ، Drug Delivery ، Sensor