A DFT approach to the adsorption of the Levodopa anti-neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle

The adsorption behavior of the anti-neurodegenerative drug Levodopa (LD) on pristine and aluminum-doped (Al-doped) boron nitride nanotubes (BNNTs) has been investigated in current study using density functional theory (DFT) approach at B3LYP/6-31G** level theory. aim was to improve expand carriers used biomedical systems, i.e., delivery systems. binding qualities pure doped BNNT complexes as adsorbents with LD were explored natural bond orbitals (NBO) analysis, state (DOS), electrical structural characteristics, atoms molecules (AIM) properties. Due doping heteroatoms adsorbent's molecular structure, obtained data reveal a gradual shift adsorption, significant rise negative energy values. electronic perturbation caused by atoms, particularly Al, improves nanotube sensitivity adsorbed Levodopa, properties are altered following complex. As frontier orbital distributions transferred from BNNTs complex BNNT–LD, it also shown that drugs could be loaded Al-doped while remaining safe interactions other substances. Furthermore, AIM analysis based investigations revealed O–Al interaction O–N BNNT–LD partially covalent. Finally, findings showed processes controlling contribution future interactions.