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<p>Nanostructured materials have emerged as promising platforms for targeted cancer therapy. Boron nitride nanotubes (BNNTs) are attractive nanocarriers due to their high structural stability, large surface area, and tunable electronic properties. In this study, density functional theory was used to investigate the interaction of Cyclophosphamide (CPA) with pristine and Sc- and Ir-doped armchair (7,7) BNNTs through encapsulation and surface adsorption under gas-phase and aqueous conditions. The results show that encapsulation provides stronger binding and structural stability, while surface adsorption induces greater electronic modulation. Notably, CPA adsorption reduces the HOMO–LUMO gap from 4.568&#xa0;eV (pristine) to 4.130&#xa0;eV (encapsulation) and 3.722&#xa0;eV (surface adsorption), indicating enhanced electronic reactivity. In addition, dipole moments increase significantly (up to 8.94 Debye in Sc-doped systems), reflecting improved charge transfer and interaction strength. Metal doping plays a crucial role in enhancing interaction strength and tuning electronic properties. Overall, the combined effects of encapsulation, surface adsorption, and doping highlight the potential of BNNT-based systems as efficient and tunable nanocarriers for controlled and targeted drug delivery.</p>

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Encapsulation and surface adsorption of cyclophosphamide on pristine and metal-doped BNNTs: A DFT study of structural and electronic modulation

  • 期刊论文

  • 发表日期：

    2026年5月25日

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  • Enas Riyadh Wdaah,
  • Faeq A. AL-Temimei,
  • Nuha Wazzan

摘要

Nanostructured materials have emerged as promising platforms for targeted cancer therapy. Boron nitride nanotubes (BNNTs) are attractive nanocarriers due to their high structural stability, large surface area, and tunable electronic properties. In this study, density functional theory was used to investigate the interaction of Cyclophosphamide (CPA) with pristine and Sc- and Ir-doped armchair (7,7) BNNTs through encapsulation and surface adsorption under gas-phase and aqueous conditions. The results show that encapsulation provides stronger binding and structural stability, while surface adsorption induces greater electronic modulation. Notably, CPA adsorption reduces the HOMO–LUMO gap from 4.568 eV (pristine) to 4.130 eV (encapsulation) and 3.722 eV (surface adsorption), indicating enhanced electronic reactivity. In addition, dipole moments increase significantly (up to 8.94 Debye in Sc-doped systems), reflecting improved charge transfer and interaction strength. Metal doping plays a crucial role in enhancing interaction strength and tuning electronic properties. Overall, the combined effects of encapsulation, surface adsorption, and doping highlight the potential of BNNT-based systems as efficient and tunable nanocarriers for controlled and targeted drug delivery.