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<p>Theoretical analysis of the reactivity of chloroquine and hydroxychloroquine</p><p> </p> <p> </p>

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Title Statement <p>Theoretical analysis of the reactivity of chloroquine and hydroxychloroquine</p><p> </p> <p> </p>
 
Added Entry - Uncontrolled Name OMER, REBAZ ANWAR; Department of Chemistry, Faculty of Science & Health, Koya University.
Ahmed, Lana O; Department of physics, Faculty of Science & Health, Koya University, Koya KOY45, Kurdistan Region – F.R. Iraq
Koparir, Matin ; Department of chemistry, Faculty of Science, Firat University, 23169 ,Elazig, Turkey
Koparir, Pelin ; Institute of Forensics, Department of Chemistry, Malatya, Turkey
Firat University, Faculty of Science, Department of Chemistry, 23169 Elazig, Turkiye
 
Uncontrolled Index Term Phd student
Chloroquine, Density Functional Theory (DFT), ESP, MOMO-LUMO, Hydroxychloroquine, Hartree-Fock (HF)
 
Summary, etc. <p style="text-align: justify;"><span lang="EN-GB">Chloroquine (CQ) and Hydroxychloroquine (HCQ) have a low safety margin and its toxic effects are closely related to the ingested dose. Both drugs were tested for reactivity under different conditions but still need to be understood. A thermodynamic and kinetic study with control the electronic properties also show the reaction of the molecule. In this study, theoretical calculations have been performed using Density Functional Theory (DFT) and Hartree-Fock (HF) to find the band gap energy and determine a suitable basis set. A computation based on B3LYP level was accomplished to obtain the geometrical structures for both CQ and HCQ molecules. Based on the B3LYP/6-31G(d,p) basis set, DFT measurements of frontier molecular orbitals and molecular electrostatic potentials have been implemented for both CQ and HCQ. The atomic charge distribution of nitrogen and oxygen is calculated for CQ and HCQ using DFT and HF on a basis set 6-31G**. <em>Ab initio</em> DFT with HF at 6-31G** basis set is performed for thermodynamic analysis for both CQ and HCQ structures.</span></p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-12-16 16:36:46
 
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http://op.niscair.res.in/index.php/IJCA/article/view/33714
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 59, ##issue.no## 12 (2020): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/33714/465504140
 
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