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

被引：0
作者：
Melina Shadi
Shahla Hamedani
机构：
[1] Islamic Azad University,PharmD, Pharmaceutical Sciences Branch
[2] Islamic Azad University,Department of Chemistry, Abhar Branch
来源：
Structural Chemistry | 2023年 / 34卷
关键词：
Boron nitride nanotubes; Density functional theory; Levodopa; Drug delivery; Doping;
D O I：
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学科分类号：
摘要：
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 the current study using the density functional theory (DFT) approach at the B3LYP/6-31G** level of theory. The aim was to improve and expand boron nitride nanotubes drug carriers used in biomedical systems, i.e., drug delivery systems. The binding qualities of pure and doped BNNT complexes as adsorbents with LD were explored using the natural bond orbitals (NBO) analysis, density of state (DOS), electrical and structural characteristics, and atoms in molecules (AIM) properties. Due to doping heteroatoms in the adsorbent's molecular structure, the obtained data reveal a gradual shift in LD adsorption, with a significant rise in negative adsorption energy values.
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页码：905 / 914
页数：9
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