Investigating the adsorption behavior of organic-functionalized carbon nanotubes via hydrogen bonds for delivery of Ixazomib anticancer drug
- سال انتشار: 1401
- محل انتشار: دوفصلنامه تحقیقات شیمی آلی، دوره: 8، شماره: 1
- کد COI اختصاصی: JR_ORGC-8-1_009
- زبان مقاله: انگلیسی
- تعداد مشاهده: 142
نویسندگان
Seyedeh Fatemeh Sadat Mazloum Hosseini
Department of Physical Chemistry and Nanochemistry, Faculty of Chemistry, Alzahra University, Tehran, Iran
Department of Physical Chemistry and Nanochemistry, Faculty of Chemistry, Alzahra University
Department of Chemistry, Shahrood University of Technology, Shahrood, Iran
چکیده
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.کلیدواژه ها
Ixazomib, DFT, Hydroxyl functionalized CNT, Catechol, Azomethine ylideاطلاعات بیشتر در مورد COI
COI مخفف عبارت CIVILICA Object Identifier به معنی شناسه سیویلیکا برای اسناد است. COI کدی است که مطابق محل انتشار، به مقالات کنفرانسها و ژورنالهای داخل کشور به هنگام نمایه سازی بر روی پایگاه استنادی سیویلیکا اختصاص می یابد.
کد COI به مفهوم کد ملی اسناد نمایه شده در سیویلیکا است و کدی یکتا و ثابت است و به همین دلیل همواره قابلیت استناد و پیگیری دارد.