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<p>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&#xa0;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&#xa0;eV for -H vs. 2.54&#xa0;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.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年3月13日

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  • Mohammad J. Akbar,
  • Adil Farooq Wali,
  • Sirajunisa Talath,
  • Abdullah Aljasser,
  • Mohammed M. Aldurdunji,
  • Fahad Alqahtani,
  • Sathvik B. Sridhar,
  • M. Yasmin Begum,
  • Umme Hani

摘要

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.