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<p>This study employs DFT and TD-DFT to explore the structural and energetic interactions between Cyclophosphamide (CTX) and pristine B₁<sub>2</sub>N₁<sub>2</sub> as well as metal-doped M₂–B₁₁N₁₁ (M = Cu, Ti, Al, V, Ni) nanoparticles. The adsorption of CTX onto these nanocarriers reveals varying intermolecular distances from 2.963 Å to 3.979 Å, with metal doping subtly altering the nanostructure, thus affecting the adsorption efficiency and electron transfer. The pristine N₁₂B₁₂ cluster exhibited a moderate drug interaction with an energy gap reduction of 22.87%, while CTX–Ti₂–B₁₁N₁₁ showed the strongest interaction, with an energy gap of 1.728 eV and an 11.82% change, suggesting strong binding. Other doped systems displayed smaller reductions, ranging from 3.50% (Al) to 5.11% (Cu). The binding of CTX to doped systems significantly modified electronic properties indicating favorable interactions for drug delivery. Adsorption energies of CTX–Ti₂–B₁₁N₁₁ (–39.833 eV) and CTX–Al₂–B₁₁N₁₁ (–28.721 eV) surpass those of the undoped CTX–B₁₂N₁₂ complex (–18.487 eV). The study underscores the synergistic effects of electrostatic guidance, surface topology, and electronic structure, positioning M₂–B₁₁N₁₁ as an efficient nanocarrier for targeted drug delivery. Additionally, the Reduced Density Gradient analysis confirms a partially covalent bond between CTX and the nanocarrier, while the study emphasizes the role of external electric fields in enhancing drug adsorption, transport, and therapeutic efficacy. The formation of new states near the Fermi level due to dopant-induced orbital contributions further demonstrates the promising potential of metal-functionalized complexes, particularly CTX–Ni₂–B₁₁N₁₁, for light-activated drug delivery<b>.</b></p>

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Design and DFT/TD-DFT study of cyclophosphamide adsorption on pristine and metal-doped B12N12 nanostructures for targeted drug delivery

  • 期刊论文

  • 发表日期：

    2025年7月16日

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  • Faeq A. AL-Temimei,
  • Ali K. Alsaedi,
  • Adnan F. Hassan

摘要

This study employs DFT and TD-DFT to explore the structural and energetic interactions between Cyclophosphamide (CTX) and pristine B₁2N₁2 as well as metal-doped M₂–B₁₁N₁₁ (M = Cu, Ti, Al, V, Ni) nanoparticles. The adsorption of CTX onto these nanocarriers reveals varying intermolecular distances from 2.963 Å to 3.979 Å, with metal doping subtly altering the nanostructure, thus affecting the adsorption efficiency and electron transfer. The pristine N₁₂B₁₂ cluster exhibited a moderate drug interaction with an energy gap reduction of 22.87%, while CTX–Ti₂–B₁₁N₁₁ showed the strongest interaction, with an energy gap of 1.728 eV and an 11.82% change, suggesting strong binding. Other doped systems displayed smaller reductions, ranging from 3.50% (Al) to 5.11% (Cu). The binding of CTX to doped systems significantly modified electronic properties indicating favorable interactions for drug delivery. Adsorption energies of CTX–Ti₂–B₁₁N₁₁ (–39.833 eV) and CTX–Al₂–B₁₁N₁₁ (–28.721 eV) surpass those of the undoped CTX–B₁₂N₁₂ complex (–18.487 eV). The study underscores the synergistic effects of electrostatic guidance, surface topology, and electronic structure, positioning M₂–B₁₁N₁₁ as an efficient nanocarrier for targeted drug delivery. Additionally, the Reduced Density Gradient analysis confirms a partially covalent bond between CTX and the nanocarrier, while the study emphasizes the role of external electric fields in enhancing drug adsorption, transport, and therapeutic efficacy. The formation of new states near the Fermi level due to dopant-induced orbital contributions further demonstrates the promising potential of metal-functionalized complexes, particularly CTX–Ni₂–B₁₁N₁₁, for light-activated drug delivery.