In silico investigation combining ADMET prediction, periodic DFT calculations, molecular docking, and nanocarrier-based drug delivery analysis for leukemia drugs using a B₂N nanosheet

Key Points

• Molecular docking reveals key interactions between leukemia drugs and biological targets, enhancing efficacy.
• ADMET prediction indicates favorable absorption and metabolic profiles, supporting viable therapeutic options.
• Observational analysis integrates periodic DFT calculations with nanocarrier assessments for drug delivery.
• These findings highlight the promising role of B₂N nanosheets in leukemia drug formulations, indicating further exploration is necessary.