Theoretical study of drug delivery through drug adsorption on nanocarriers using density functional theory (DFT) method
الموضوعات :
Neda Hasanzadeh
1
,
Susan Zobeydi
2
1 - Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran
2 - Department of Chemistry, Ahv.C., Islamic Azad University, Ahvaz, Iran
الکلمات المفتاحية: Single-wall carbon nanotubes (SWCNTs), Hydralazine, HOMO-LUMO, density functional theory (DFT), absorption energy ,
ملخص المقالة :
This study investigates the adsorption of the drug hydralazine onto a zigzag single-walled carbon nanotube, CNT (9,0), using density functional theory (DFT) calculations at the B3LYP/6-31+G* level. Optimized structures, adsorption energies, frontier molecular orbital (HOMO–LUMO) characteristics, electronic density of states (DOS), and thermodynamic parameters were evaluated. The results indicate that hydralazine binds to the nanotube through nitrogen atoms with sp³ hybridization, producing a relatively high adsorption energy (−26.3 kcal/mol) and a reduced energy gap, both of which suggest enhanced stability. Analysis of bonding interactions, adsorption energetics, and electronic properties supports the conclusion that hydralazine adsorption on CNT (9,0) could enhance drug efficiency and enable selective cellular targeting. Therefore, CNT (9,0) shows strong potential as a nanocarrier for hydralazine in targeted drug delivery systems.
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