A nanocarrier for anastrozole, designed atom by atom.
AnastroNano is designing iron-doped boron nitride nanoparticles to carry anastrozole, an aromatase inhibitor used in breast cancer treatment. We use density functional theory to choose carrier designs before anything goes to the lab, for oncology developers seeking better delivery of a proven drug.
A proven drug, an open delivery question.
Anastrozole is a mainstay of breast cancer treatment. Nanocarriers could change how it is delivered, but most carrier materials are tested by slow trial and error.
Trial and error is slow
Synthesising and testing every candidate carrier costs time before the best design is even known.
Binding must be just right
A carrier has to hold the drug firmly enough to transport it, yet still let it go.
Surface chemistry matters
Small changes such as the groups capping a nanoparticle surface can change stability and drug binding.
Iron-doped boron nitride, chosen by computation.
We model boron nitride nanoparticles with and without iron nanoclusters, with hydrogen or hydroxyl surfaces, and measure how strongly each holds anastrozole.
Iron strengthens drug capture
- Binding energy of about -0.6 to -1.4 eV on Fe-doped particles
- At neutral pH, 1.254 eV with Fe vs 0.76 eV without (9 Å, -H)
- Iron cluster formation energy -2.16 eV/atom
Surface tuned for stability
- Energy gap 2.51 eV with -H
- Energy gap 2.54 eV with -OH
- Closest drug distance about 1.8 Å on the -H surface
Optical fingerprint
- Fe₁₅ moves main absorption peaks to 550 to 630 nm
- A possible handle for tracking loading
- Computed, not yet measured
How we design a carrier
A computational pipeline before any lab synthesis.
- 1
Build the particle
Model boron nitride nanoparticles of different sizes with -H or -OH passivated surfaces.
Boron nitride-H / -OH - 2
Add iron
Place an Fe₁₅ nanocluster on the particle and check its stability and bonding.
Fe₁₅Doping - 3
Dock the drug
Adsorb anastrozole and compute binding energy, charge transfer and electronic structure.
DFTPBE / def2-TZVP - 4
Stress test
Repeat at 300 K, 330 K and 360 K and compute optical spectra to see how binding and signals change.
TemperatureOptical
What the research shows
All results are computational: density functional theory with the PBE functional and def2-TZVP basis set, with counterpoise correction. No laboratory or animal testing has been done.
| Surface | Without Fe | With Fe₁₅ |
|---|---|---|
| H-terminated | 0.76 eV | 1.254 eV |
| OH-terminated | 0.68 eV | 1.19 eV |
Source: Akbar et al., Scientific Reports 15, 8670 (2025). doi:10.1038/s41598-025-92888-8
Who it is for
Early-stage design work for partners in oncology and nanomaterials.
Oncology drug developers
- A modelled carrier for an established drug
- Design data before lab spend
- Open to joint validation
Nanomaterials labs
- Specified particle sizes and surfaces
- Predicted binding and optical signals
- Clear targets for synthesis
Computational chemistry teams
- Reproducible DFT settings
- Temperature and surface comparisons
- A base for screening other drugs
Where we are today
AnastroNano is a computational, pre-laboratory venture.
Simulation only
Every result comes from density functional theory modelling. Nothing has yet been synthesised or tested in cells or animals.
Release not yet shown
The models describe binding and how it changes with temperature, but drug release in the body has not been studied.
Safety unknown
Toxicity and clearance of iron-doped boron nitride carriers still need experimental study.
The team
Founded in 2024–2025 by the research team behind the DFT study of iron-doped boron nitride nanoparticles for anastrozole delivery published in Scientific Reports.
Mohammad J. Akbar
Co-author of the AnastroNano research.
Adil Farooq Wali
Co-author of the AnastroNano research.
Sirajunisa Talath
Co-author of the AnastroNano research.
Abdullah Aljasser
Co-author of the AnastroNano research.
Mohammed M. Aldurdunji
Co-author of the AnastroNano research.
Fahad Alqahtani
Co-author of the AnastroNano research.
Sathvik Belagodu Sridhar
Co-author of the AnastroNano research.
M. Yasmin Begum
Co-author of the AnastroNano research.
Umme Hani
Co-author of the AnastroNano research.
Frequently asked questions
What is anastrozole?
An aromatase inhibitor used in the treatment of breast cancer.
Why boron nitride?
Boron nitride nanoparticles can be tuned at the surface and doped with metals. In our models, adding iron strengthened anastrozole binding.
What does density functional theory tell you?
It predicts how strongly the drug binds, how electrons are shared and how the structure behaves, before any material is made.
Which surface works better?
Hydrogen-passivated particles gave more stable structures than hydroxyl-passivated ones in the calculations.
Has it been tested in the lab?
No. All results so far are computational. Laboratory synthesis and testing are the next steps.
Peer-reviewed science behind AnastroNano.
Read the full study behind the product.
Akbar, M. J., Wali, A. F., Talath, S., Aljasser, A., Aldurdunji, M. M., Alqahtani, F., Sridhar, S. B., Begum, M. Y., & Hani, U. (2025). DFT investigation of iron-doped boron nitride nanoparticles for anastrozole drug delivery and molecular interaction. Scientific Reports, 15, 8670.
https://doi.org/10.1038/s41598-025-92888-8