Journal
IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION
Volume 41, Issue 1, Pages 27-36Publisher
JIHAD DANESHGAHI
Keywords
Coronavirus; COVID-19; Pandemic; Hydroxychloroquine; Chloroquine; DFT
Funding
- General Directorate for Scientific Research and Technological Development (DGRSDT), Algerian Ministry of Scientific Research, Laboratory of Electrochemistry of Molecular Materials and Complex (LEMMC)
- University of Ferhat ABBAS
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The Algerian health Ministry has authorized the use of Hydroxychloroquine and Chloroquine in Algeria to treat COVID-19 patients, and their active sites and properties have been studied theoretically.
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.
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