Effect of Resonance on the Adsorption of Anti-Cancer Drug Alectinib on Fullerene (C۶۰) as a Nanocarrier Delivers: A DFT Study
- سال انتشار: 1404
- محل انتشار: Iranian Journal of Chemistry and Chemical Engineering، دوره: 44، شماره: 3
- کد COI اختصاصی: JR_IJCCE-44-3_003
- زبان مقاله: انگلیسی
- تعداد مشاهده: 81
نویسندگان
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, I.R. IRAN
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, I.R. IRAN
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, I.R. IRAN
Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, I.R. IRAN
چکیده
Alectinib, known as Alecensa, is applied to various health conditions like myelodysplastic syndrome, juvenile myelomonocytic, and myeloid leukemia. Recent research has studied the effect of resonance on the adsorption of Alectinib on fullerene (C۶۰) as a nanocarrier. For this purpose, Alectinib's adsorption on the fullerene molecule as an adsorbent in both water and gas phases via DFT/B۳LYP/۶-۳۱۱+G (d, p) was studied to understand its chemical behavior and calculate the adsorption energy for all active sites. On the other hand, thermodynamic values, such as Gibbs free energy (-۸۹.۲۷ kJ/mol) and Enthalpy (-۸۸.۳۴ kJ/mol) were calculated to show the chemical adsorption for Alectinib drug on fullerene. The assessment of chemical potential value (-۳.۳۸ eV), electron affinity (-۲.۲۰ eV), ionization energy (۸.۳۸ eV), and the other electronic parameters, confirm its thermodynamic stability and indicate the potential role of this drug to adsorb on fullerene. Also, the NBO and ESP analysis were studied to show the effect of resonance on the adsorption of Alectinib where the negative charge was increased on the oxygen of the carbonyl group.کلیدواژه ها
Alectinib, DFT, C۶۰, anti-cancer, Resonance, Nano Carrierاطلاعات 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.