Quantum Chemical Study of Hydroxychloroquine and Chloroquine Drugs Used as a Treatment of COVID-19

被引：0

作者：

Chafai, Nadjib ^{[1
]}

Benbouguerra, Khalissa ^{[1
]}

Chafaa, Salah ^{[1
]}

Hellal, Abdelkader ^{[1
]}

机构：

[1] Univ Ferhat ABBAS Setif 1, Fac Technol, Dept Proc Engn, Lab Electrochem Mol Mat & Complex LEMMC, El Mabouda Campus, Setif 19000, Algeria

来源：

IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION | 2022年 / 41卷 / 01期

关键词：

Coronavirus; COVID-19; Pandemic; Hydroxychloroquine; Chloroquine; DFT; CORROSION INHIBITION; CARBON-STEEL; DERIVATIVES; EFFICIENCY;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：27 / 36

页数：10

共 38 条

[1]

[Anonymous], WHO DIRECTOR GEN OPE

[2]

[Anonymous], 2010, Eur. J. Chem, DOI DOI 10.5155/EURJCHEM.1.1.1-5.3

[3]

[Anonymous], 1995, ANGEW CHEM-GER EDIT

[4]

[Anonymous], Trial registration in the German Clinical Trials Register

[5] Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study [J].

Behzadi, Hadi ;

Roonasi, Payman ;

Taghipour, Khatoon Assle ;

van der Spoel, David ;

Manzetti, Sergio .

JOURNAL OF MOLECULAR STRUCTURE, 2015, 1091 :196-202

[6] Synthesis, spectroscopic characterization and a comparative study of the corrosion inhibitive efficiency of an α-aminophosphonate and Schiff base derivatives: Experimental and theoretical investigations [J].

Benbouguerra, Khalissa ;

Chafaa, Salah ;

Chafai, Nadjib ;

Mehri, Mouna ;

Moumeni, Ouahiba ;

Hellal, Abdelkader .

JOURNAL OF MOLECULAR STRUCTURE, 2018, 1157 :165-176

[7] Synthesis, spectral analysis, anti-corrosive activity and theoretical study of an aromatic hydrazone derivative [J].

Chafai, Nadjib ;

Chafaa, Salah ;

Benbouguerra, Khalissa ;

Hellal, Abdelkader ;

Mehri, Mouna .

JOURNAL OF MOLECULAR STRUCTURE, 2019, 1181 :83-92

[8] Synthesis, characterization and the inhibition activity of a new α-aminophosphonic derivative on the corrosion of XC48 carbon steel in 0.5 M H2SO4: Experimental and theoretical studies [J].

Chafai, Nadjib ;

Chafaa, Salah ;

Benbouguerra, Khalissa ;

Daoud, Djamel ;

Hellal, Abdelkader ;

Mehri, Mouna .

JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 2017, 70 :331-344

[9] Synthesis, spectral properties and corrosion inhibition efficiency of new ethyl hydrogen [(methoxyphenyl) (methylamino) methyl] phosphonate derivatives: Experimental and theoretical investigation [J].

Djenane, Meriem ;

Chafaa, Salah ;

Chafai, Nadjib ;

Kerkour, Rachida ;

Hellal, Abdelkader .

JOURNAL OF MOLECULAR STRUCTURE, 2019, 1175 :398-413

[10] Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels-Alder reactions [J].

Domingo, LR ;

Aurell, MJ ;

Pérez, P ;

Contreras, R .

TETRAHEDRON, 2002, 58 (22) :4417-4423

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