DFT investigation of iron-doped boron nitride nanoparticles for anastrozole drug delivery and molecular interaction

The development of efficient drug delivery systems is critical for improving therapeutic outcomes and reducing side effects in cancer treatment. This study investigates the potential of iron-doped boron nitride nanoparticles (Fe-BNNPs) as a nanocarrier for Anastrozole, a key aromatase inhibitor used in breast cancer therapy. Using density functional theory (DFT), we systematically analyzed the interaction mechanisms between Anastrozole and Fe-BNNPs, focusing on binding energies, electronic properties, and structural stability. Our results reveal a strong adsorption of Anastrozole on Fe-BNNPs, with binding energies ranging from − 0.6 to − 1.4 eV, indicating a stable and efficient drug-carrier interaction. Iron doping significantly enhances the reactivity of BNNPs, improving drug loading and release capabilities. Nanoparticles passivated with -H and -OH groups and functionalized with iron nanoclusters were examined, demonstrating that -H passivation yields more stable structures compared to -OH, despite minor variations in electronic properties such as energy gaps (e.g., 2.51 eV for -H vs. 2.54 eV for -OH). The incorporation of iron nanoclusters further increases the binding energy of Anastrozole by approximately 40%, highlighting its role in optimizing drug-nanocarrier interactions. Optical absorption spectra reveal distinct peaks for Anastrozole adsorption on -H and -OH passivated surfaces, providing a clear indicator of interaction states. These findings underscore the potential of Fe-BNNPs as a promising nanocarrier for targeted Anastrozole delivery, offering enhanced precision and therapeutic efficacy.