Investigating the adsorption behavior of organic-functionalized carbon nanotubes via hydrogen bonds for delivery of Ixazomib anticancer drug
محل انتشار: دوفصلنامه تحقیقات شیمی آلی، دوره: 8، شماره: 1
سال انتشار: 1401
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 27
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شناسه ملی سند علمی:
JR_ORGC-8-1_009
تاریخ نمایه سازی: 29 اردیبهشت 1403
چکیده مقاله:
In this study, functionalization of (۵,۵) single-walled carbon nanotubes (NTs) with ۱,۳-dipolar cycloaddition of azomethine ylide, ۴-catechol, and hydroxyl substituents was investigated for delivering ixazomib (IXA) at the B۳LYP level of theory with ۶-۳۱G (d, p) basis set. The adsorption energies for two different functionalized NT/IXA configurations were calculated in the gas phase. The strength of intermolecular hydrogen bonds (IHBs) in the optimized structures was compared using the quantum theory of atoms in molecules (QTAIM). Catechol and OH-functionalized NT/IXA complexes indicate higher adsorption energies because of intermolecular hydrogen bonds (IHBs) in these drug delivery systems. A detailed study of the delocalization interactions in IHB bridges was performed by natural bond orbital (NBO) analysis. The long-range corrected hybrid density functional's effect on adsorption energies was evaluated for more stable configurations. Moreover, a comparison was made between the conceptual DFT descriptors of complexes by molecular orbital (MO) analysis. Analysis of thermodynamic parameters and solvation energies demonstrates the potential application of these organic-functionalized NTs, especially OH-functionalized NTs, as carriers for the IXA drug.
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نویسندگان
Seyedeh Fatemeh Sadat Mazloum Hosseini
Department of Physical Chemistry and Nanochemistry, Faculty of Chemistry, Alzahra University, Tehran, Iran
Mansoureh Zahedi-Tabrizi
Department of Physical Chemistry and Nanochemistry, Faculty of Chemistry, Alzahra University
Zainab Moosavi-Tekyeh
Department of Chemistry, Shahrood University of Technology, Shahrood, Iran