A recent study published in Scientific Reports investigated iron-doped boron nitride nanoparticles (Fe-BNNPs) as potential nanocarriers for Anastrozole, an aromatase inhibitor used in treating estrogen receptor-positive breast cancer.
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Using density functional theory (DFT), researchers analyzed the interaction between Anastrozole and Fe-BNNPs, focusing on binding energies, electronic properties, and structural stability.
The findings suggest that Fe-BNNPs could enhance drug delivery by improving stability, optimizing release mechanisms, and enabling targeted therapy.
Background
Anastrozole is a widely used aromatase inhibitor for postmenopausal breast cancer patients, but its therapeutic efficiency is limited by bioavailability and distribution challenges.
Nanotechnology offers a potential solution by improving drug solubility, stability, and targeting. Boron nitride nanoparticles (BNNPs) are particularly promising due to their biocompatibility, chemical stability, and high surface area.
When doped with iron, BNNPs gain additional advantages, including improved drug binding and magnetic properties that enable targeted drug delivery using external magnetic fields. This dual function allows for precise localization at tumor sites, reducing systemic exposure and minimizing side effects.
The Current Study
This study used DFT to investigate how Anastrozole interacts with Fe-BNNPs at the molecular level. The computational analysis evaluated adsorption energies, structural stability, and electronic properties of the drug-nanocarrier system, considering different nanoparticle sizes and surface modifications.
The impact of hydrogen (-H) and hydroxyl (-OH) surface passivation was also assessed. The researchers used the TurboMole and DFTB+ software packages for molecular optimizations and electronic structure calculations, with additional spectroscopic data referenced to support computational predictions.
Key Findings
DFT calculations showed a strong binding affinity between Anastrozole and Fe-BNNPs, with adsorption energies ranging from −0.6 to −1.4 eV, indicating stable drug-nanocarrier interactions. The incorporation of iron significantly enhanced drug binding, increasing adsorption energy by approximately 40 %.
Passivation with -H groups resulted in more stable Fe-BNNPs than -OH passivation, as indicated by slight variations in electronic properties. The energy gap was 2.51 eV for -H passivation and 2.54 eV for -OH, demonstrating how surface chemistry affects drug interaction stability. Optical absorption spectra further supported these findings, showing distinct peaks linked to Anastrozole adsorption on differently passivated surfaces.
Vibrational frequency analysis confirmed the presence of characteristic vibrational peaks associated with Anastrozole binding, reinforcing the computational predictions. Additionally, the study highlighted the role of environmental factors—such as pH, temperature, and ionic strength—in influencing drug stability and release. Optimizing these parameters could improve controlled drug release and therapeutic efficiency.
Another key finding was the potential for magnetically guided drug delivery. By applying external magnetic fields, Fe-BNNPs could be directed to specific tumor sites, enhancing targeting precision. This capability, combined with the nanoparticles’ biocompatibility, supports their potential use in clinical applications.
Moreover, Fe-BNNPs have the added advantage of serving as imaging agents. Their magnetic properties allow for real-time monitoring of drug distribution via magnetic resonance imaging (MRI), enabling better tracking of treatment progress.
Conclusion
The findings suggest that iron-doped boron nitride nanoparticles could be efficient nanocarriers for Anastrozole, offering improved stability, targeted delivery, and controlled drug release.
By integrating computational modeling with experimental validation, the study provides insights into drug-nanocarrier interactions and lays the groundwork for future applications in oncology.
Further research should focus on optimizing nanoparticle synthesis, evaluating in vivo performance, and exploring combination therapies that leverage Fe-BNNPs’ multifunctional properties.
Journal Reference
Akbar, M.J., et al. (2025). DFT investigation of iron-doped boron nitride nanoparticles for anastrozole drug delivery and molecular interaction. Sci Rep. DOI: 10.1038/s41598-025-92888-8, https://www.nature.com/articles/s41598-025-92888-8