Quantum Chemical Study of Hydroxychloroquine and Chloroquine Drugs Used as a Treatment of COVID-۱۹

سال انتشار: 1401
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 36

فایل این مقاله در 10 صفحه با فرمت PDF قابل دریافت می باشد

استخراج به نرم افزارهای پژوهشی:

لینک ثابت به این مقاله:

شناسه ملی سند علمی:

JR_IJCCE-41-1_003

تاریخ نمایه سازی: 17 خرداد 1404

چکیده مقاله:

Two drugs have been authorized by the Algerian health Ministry to be used in Algeria to treat coronavirus disease ۲۰۱۹ (COVID-۱۹) patients, once is Hydroxychloroquine (HCQ) and the other is Chloroquine (CQ). These drugs have been theoretically studied in order to know their active sites, and vibrational and electronic properties using Density Functional Theory (DFT) at the B۳LYP/۶-۳۱G (d.p) level. The optimized molecular structures, the vibrational spectra, the HOMO and LUMO properties, dipole moments, Molecular Electrostatic Potentials (MEP), and atomic charges are calculated. In addition, the reactivity of drug molecules has been discussed by calculating some descriptors such as energy gap, hardness, local softness, electronegativity, and electrophilicity.

نویسندگان

Nadjib Chafai

Laboratory of Electrochemistry of Molecular Materials and Complex (LEMMC), Department of Process Engineering, Faculty of Technology, University of Ferhat ABBAS Setif-۱, El-Mabouda Campus, ۱۹۰۰۰ Sétif, ALGERIA

Khalissa Benbouguerra

Laboratory of Electrochemistry of Molecular Materials and Complex (LEMMC), Department of Process Engineering, Faculty of Technology, University of Ferhat ABBAS Setif-۱, El-Mabouda Campus, ۱۹۰۰۰ Sétif, ALGERIA

Salah Chafaa

Laboratory of Electrochemistry of Molecular Materials and Complex (LEMMC), Department of Process Engineering, Faculty of Technology, University of Ferhat ABBAS Setif-۱, El-Mabouda Campus, ۱۹۰۰۰ Sétif, ALGERIA

Abdelkader Hellal

Laboratory of Electrochemistry of Molecular Materials and Complex (LEMMC), Department of Process Engineering, Faculty of Technology, University of Ferhat ABBAS Setif-۱, El-Mabouda Campus, ۱۹۰۰۰ Sétif, ALGERIA

مراجع و منابع این مقاله:

لیست زیر مراجع و منابع استفاده شده در این مقاله را نمایش می دهد. این مراجع به صورت کاملا ماشینی و بر اساس هوش مصنوعی استخراج شده اند و لذا ممکن است دارای اشکالاتی باشند که به مرور زمان دقت استخراج این محتوا افزایش می یابد. مراجعی که مقالات مربوط به آنها در سیویلیکا نمایه شده و پیدا شده اند، به خود مقاله لینک شده اند :
  • Lai C.C., Shih T.P., Ko W.C., Tang H.J., Hsueh P.R., ...
  • Wang L., Wang Y., Ye D., Liu Q., Review of ...
  • WHO Director-General’s opening remarks at the media briefing on COVID-۱۹–۱۱ ...
  • Klaus N., Influence of Chlorine Substituents on Biological Activity of ...
  • Henschler O., Toxikologie Chlororganischer Verbindungen, Angew. Chemie., ۱۰۷(۸): ۱۰۱۷-۱۰۱۷ (۱۹۹۵) ...
  • Hileman B., Concerns Broaden over Chlorine and Chlorinated Hydrocarbons, Chem. ...
  • Henschler D., Toxizität Chlororganischer Verbindungen: Einfluß der Einführung von Chlor ...
  • Wang M., Cao R., Zhang L., Yang X., Liu J., ...
  • Gao J., Tian Z., Yang X., Breakthrough: Chloroquine Phosphate Has ...
  • Chinese Clinical Trial Registry. http://www.chictr.org.cn/[۱۲] Gautret P., Lagier J.C., Parola ...
  • Zhou D., Dai S.M., Tong Q., COVID-۱۹: A Recommendation to ...
  • Schrezenmeier E., DörnerT., Mechanisms of Action of Hydroxychloroquine and Chloroquine: ...
  • Oftadeh M., Madadi Mahani N., Hamadanian M., Density Functional Theory ...
  • Behzadi H., Roonasi P., Taghipour K.A., Van der Spoel D., ...
  • Tariq A., Nazir S., Arshad A.W., Nawaz F., Ayub K., ...
  • Hellal A., Chafaa S., Chafai N., Touafri L., Synthesis, Antibacterial ...
  • Mehri M., Chafai N., Ouksel L., Benbouguerra K., Hellal A., ...
  • Hellal A., Chafaa S., Chafai N., Synthesis, Antibacterial and Antifungal ...
  • Pandey A.K., Mishra V.N., Singh V., Biological, Electronic, NLO, NBO, ...
  • Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., ...
  • Chafai N., Chafaa S., Benbouguerra K., Hellal A., Mehri M., ...
  • Benbouguerra K., Chafaa S., Chafai N., Mehri M., Moumeni O., ...
  • Chafai N., Chafaa S., Benbouguerra K., Daoud D., Hellal A., ...
  • Djenane M., Chafaa S., Chafai N., Kerkour R., Hellal A., ...
  • Hong L.X., Ru L.X., Zhou Z.X., Calculation of Vibrational Spectroscopic ...
  • Elmi S., Foroughi M.M., Dehdab M., Shahidi-Zandi M., Computational Evaluation ...
  • Khaled K.F., Studies of Iron Corrosion Inhibition Using Chemical, Electrochemical ...
  • Lgaz H., Bhat K.S., Salghi R., Shubhalaxmi, Jodeh S., Algarra ...
  • Fliszar S., "Charge Distributions and Chemical Effects", Springer, New York ...
  • Silverstein R.M., Webster F.X., "Spectroscopic Identification of Organic Compounds", John ...
  • Yesilkaynak T., Binzet G., Emen F.M., Florke U., Kulcu N., ...
  • Moumeni O., Chafaa S., Kerkour R., Benbouguerra K., Chafai N., ...
  • Issa R.M., Awad M.K., Atlam F.M., Quantum Chemical Studies on ...
  • Vijayaraj R., Subramanian V., Chattaraj P.K., Comparison of Global Reactivity ...
  • Hellal A., Chafaa S., Chafai N., Synthesis, Characterization and Computational ...
  • Domingo L.R., Aurell M.J., Pérez P., Contreras R., Quantitative Characterization ...
  • نمایش کامل مراجع