CovidChloroV1, Main, Exploration, bibRecord, 001868

Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.

Identifieur interne : 001868 ( Main/Exploration ); précédent : 001867; suivant : 001869

Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.

Auteurs : Assia Belhassan [Maroc] ; Fatima En-Nahli [Maroc] ; Hanane Zaki [Maroc] ; Tahar Lakhlifi [Maroc] ; Mohammed Bouachrine [Maroc]

Source :

Life sciences [ 1879-0631 ] ; 2020.

RBID : pubmed:32956664

Descripteurs français

KwdFr :
- Aminoquinoléines (pharmacologie), Chloroquine (pharmacologie), Hydroxychloroquine (pharmacologie), Imidazoles (composition chimique), Imidazoles (pharmacologie), Inhibiteurs de protéases (pharmacologie), Pandémies (MeSH), Simulation de docking moléculaire (MeSH), Sites de fixation (effets des médicaments et des substances chimiques), Structure moléculaire (MeSH).
MESH :
- composition chimique : Imidazoles.
- effets des médicaments et des substances chimiques : Sites de fixation.
- pharmacologie : Aminoquinoléines, Chloroquine, Hydroxychloroquine, Imidazoles, Inhibiteurs de protéases.
- Pandémies, Simulation de docking moléculaire, Structure moléculaire.

English descriptors

KwdEn :
- Aminoquinolines (pharmacology), Binding Sites (drug effects), COVID-19 (drug therapy), Chloroquine (pharmacology), Coronavirus 3C Proteases (antagonists & inhibitors), Hydroxychloroquine (pharmacology), Imidazoles (chemistry), Imidazoles (pharmacology), Molecular Docking Simulation (MeSH), Molecular Structure (MeSH), Pandemics (MeSH), Protease Inhibitors (pharmacology), SARS-CoV-2 (drug effects), SARS-CoV-2 (enzymology).
MESH :
- chemical , antagonists & inhibitors : Coronavirus 3C Proteases.
- chemical , chemistry : Imidazoles.
- chemical , pharmacology : Aminoquinolines, Chloroquine, Hydroxychloroquine, Imidazoles, Protease Inhibitors.
- drug effects : Binding Sites, SARS-CoV-2.
- drug therapy : COVID-19.
- enzymology : SARS-CoV-2.
- Molecular Docking Simulation, Molecular Structure, Pandemics.

Abstract

Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N° 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.

DOI: 10.1016/j.lfs.2020.118469
PubMed: 32956664
PubMed Central: PMC7499150

Affiliations:

Maroc

Links toward previous steps (curation, corpus...)

to stream Main, to step Corpus: 000B82
to stream Main, to step Curation: 000B82

Le document en format XML

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<front><div type="abstract" xml:lang="en">Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N° 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.</div>
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<Abstract><AbstractText>Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N° 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.</AbstractText>
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Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.

Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.

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