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<p>The potential of γ-M₂O₃-based nanoparticles (M = Fe, Al, Ni, Rh, Ru) as carriers for paracetamol (PCT) was investigated using DFT at the M06-2X level. Geometry optimizations confirmed stable structures, with adsorption energies ranging from − 1.20 to − 1.85&#xa0;eV, indicating favorable non-covalent interactions. PCT adsorption notably increased dipole moments (γ-Ni₂O₃: 3.950 → 7.929 D; γ-Al₂O₃: 1.409 → 7.290 D), expanded molecular volumes (~ 604–607 → ~803–807 ų), and reduced densities, reflecting structural adaptation upon drug binding. Surface potential, charge separation, and molecular polarity index rose significantly for γ-Ni₂O₃@PCT (26972&#xa0;kcal/mol, 2600.82&#xa0;kcal/mol, 1169.62&#xa0;eV), promoting stronger interactions with the drug. MEP maps revealed electrophilic sites on O/N atoms and nucleophilic regions on metals/H, supporting heterogeneous charge distribution and favorable binding. RDG analysis showed highest reactive densities for Ni- and Ru-substituted surfaces, while QTAIM confirmed mainly weak, electrostatic interactions with van der Waals forces and localized hydrogen bonds (electron densities at BCPs: 0.10–0.21 Å⁻³). These results indicate that metal substitution, particularly with Ni, enhances electronic properties and adsorption capability, making γ-Ni₂O₃@PCT a promising and stable nanocarrier platform for paracetamol delivery.</p>

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Computational insights into γ-M₂O₃-Based nanocarriers for paracetamol: surface reactivity and interaction mechanisms

  • 期刊论文

  • 发表日期：

    2025年11月22日

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  • Faeq A. Al-Temimei

摘要

The potential of γ-M₂O₃-based nanoparticles (M = Fe, Al, Ni, Rh, Ru) as carriers for paracetamol (PCT) was investigated using DFT at the M06-2X level. Geometry optimizations confirmed stable structures, with adsorption energies ranging from − 1.20 to − 1.85 eV, indicating favorable non-covalent interactions. PCT adsorption notably increased dipole moments (γ-Ni₂O₃: 3.950 → 7.929 D; γ-Al₂O₃: 1.409 → 7.290 D), expanded molecular volumes (~ 604–607 → ~803–807 ų), and reduced densities, reflecting structural adaptation upon drug binding. Surface potential, charge separation, and molecular polarity index rose significantly for γ-Ni₂O₃@PCT (26972 kcal/mol, 2600.82 kcal/mol, 1169.62 eV), promoting stronger interactions with the drug. MEP maps revealed electrophilic sites on O/N atoms and nucleophilic regions on metals/H, supporting heterogeneous charge distribution and favorable binding. RDG analysis showed highest reactive densities for Ni- and Ru-substituted surfaces, while QTAIM confirmed mainly weak, electrostatic interactions with van der Waals forces and localized hydrogen bonds (electron densities at BCPs: 0.10–0.21 Å⁻³). These results indicate that metal substitution, particularly with Ni, enhances electronic properties and adsorption capability, making γ-Ni₂O₃@PCT a promising and stable nanocarrier platform for paracetamol delivery.