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Parkinson's disease (PD) is a neurodegenerative disorder affecting millions worldwide. The utility of treatments focuses on and is limited to the aspect of the treatment itself rather than its side effects. Nanotechnology-based drug delivery systems, particularly single-walled nanotubes (SWNTs), offer promising solutions in treating pharmacokinetic troubles. In this study, density functional theory (DFT) was used to investigate the adsorption of Levodopa (LD) onto Al-doped boron nitride nanotubes (Al-BNNTs). Thermodynamic analyses indicate that the adsorption process is exothermic and favorable. Natural bond orbital (NBO) analysis revealed electron transfer and delocalization, with higher interaction energies contributing to stability. Finally, Quantum theory of atoms in molecules (QTAIM) analysis confirmed the presence of electrostatic and hydrogen bonding, along with partial charge delocalization in the interaction. These findings highlight the potential of Al-BNNTs as nanocarriers for targeted drug delivery in the treatment of PD. • Aluminum, with its similar atomic radius to boron, can be incorporated into the BNNT lattice without significant structural disruption, as shown by a moderate bond length increase (1.45 → 1.48 Å). • Substitutional doping at different sites showed distinct effects: LD adsorption energies (E ad ) were − 19.13 kcal/mol (pristine BNNT), −31.24 kcal/mol (Al B -BNNT), and − 8.96 kcal/mol (Al N -BNNT). Re -optimization of the Al B -BNNT–LD complex at the M06-2X level confirmed a more negative E ad (−52.85 kcal/mol), highlighting the role of dispersion in stabilizing the interaction. • PCM solvent calculations revealed moderate additional stabilization (ΔE sol–gas ≈ − 9 kcal/mol), indicating that adsorption is strong enough for drug loading yet not so strong as to preclude release under physiological conditions. • Thermochemical analysis confirmed that LD adsorption on Al-doped BNNTs is exothermic and spontaneous under standard conditions (298 K, 1 atm). • Calculating the natural bonding orbitals (NBOs) demonstrates that a key factor in facilitating molecule adsorption on the adsorbent was electron transfer from lone pair (LP) orbitals on oxygen atoms to antibonding (BD*) orbitals on aluminum atoms in the Al-BNNTs. In the present situation, drug molecules' lone pair orbitals functioned as electron donors, while antibonding orbitals of Al-BNNTs generally functioned as acceptors.
Shadi et al. (Sat,) studied this question.