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Iranian Journal of Chemistry and Chemical Engineering، جلد ۴۱، شماره ۱، صفحات ۲۷-۳۶
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عنوان انگلیسی Quantum Chemical Study of Hydroxychloroquine and Chloroquine Drugs Used as a Treatment of COVID-19
چکیده انگلیسی مقاله Two drugs have been authorized by the Algerian health Ministry to be used in Algeria to treat coronavirus disease 2019 (COVID-19) 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 B3LYP/6-31G (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.
کلیدواژه‌های انگلیسی مقاله Coronavirus,COVID-19,Pandemic,Hydroxychloroquine,Chloroquine,DFT
نویسندگان مقاله Nadjib Chafai |
Laboratory of Electrochemistry of Molecular Materials and Complex (LEMMC), Department of Process Engineering, Faculty of Technology, University of Ferhat ABBAS Setif-1, El-Mabouda Campus, 19000 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-1, El-Mabouda Campus, 19000 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-1, El-Mabouda Campus, 19000 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-1, El-Mabouda Campus, 19000 Sétif, ALGERIA

نشانی اینترنتی https://ijcce.ac.ir/article_44955_f044e414fc73a7f524fb4ad35d3c422c.pdf
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