CovidChloroV1, Main, Curation, bibRecord, 001241

Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease.

Identifieur interne : 001241 ( Main/Curation ); précédent : 001240; suivant : 001242

Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease.

Auteurs : Emanuelle Machado Marinho [Brésil] ; João Batista De Andrade Neto [Brésil] ; Jacilene Silva [Brésil] ; Cecília Rocha Da Silva [Brésil] ; Bruno Coelho Cavalcanti [Brésil] ; Emmanuel Silva Marinho [Brésil] ; Hélio Vitoriano Nobre Júnior [Brésil]

Source :

Microbial pathogenesis [ 1096-1208 ] ; 2020.

RBID : pubmed:32619669

Descripteurs français

KwdFr :
- Antiviraux (composition chimique), Antiviraux (pharmacologie), Cysteine endopeptidases (composition chimique), Découverte de médicament (méthodes), Humains (MeSH), Inhibiteurs de la cystéine protéinase (composition chimique), Inhibiteurs de la cystéine protéinase (pharmacologie), Inhibiteurs de protéases (composition chimique), Inhibiteurs de protéases (pharmacologie), Simulation de docking moléculaire (MeSH), Sites de fixation (effets des médicaments et des substances chimiques), Évaluation préclinique de médicament (méthodes).
MESH :
- composition chimique : Antiviraux, Cysteine endopeptidases, Inhibiteurs de la cystéine protéinase, Inhibiteurs de protéases.
- effets des médicaments et des substances chimiques : Sites de fixation.
- méthodes : Découverte de médicament, Évaluation préclinique de médicament.
- pharmacologie : Antiviraux, Inhibiteurs de la cystéine protéinase, Inhibiteurs de protéases.
- Humains, Simulation de docking moléculaire.

English descriptors

KwdEn :
- Antiviral Agents (chemistry), Antiviral Agents (pharmacology), Binding Sites (drug effects), COVID-19 (drug therapy), COVID-19 (virology), Coronavirus 3C Proteases (antagonists & inhibitors), Coronavirus 3C Proteases (chemistry), Cysteine Endopeptidases (chemistry), Cysteine Proteinase Inhibitors (chemistry), Cysteine Proteinase Inhibitors (pharmacology), Drug Discovery (methods), Drug Evaluation, Preclinical (methods), Humans (MeSH), Molecular Docking Simulation (MeSH), Protease Inhibitors (chemistry), Protease Inhibitors (pharmacology), SARS-CoV-2 (drug effects), SARS-CoV-2 (enzymology).
MESH :
- chemical , antagonists & inhibitors : Coronavirus 3C Proteases.
- chemical , chemistry : Antiviral Agents, Coronavirus 3C Proteases, Cysteine Endopeptidases, Cysteine Proteinase Inhibitors, Protease Inhibitors.
- chemical , pharmacology : Antiviral Agents, Cysteine Proteinase Inhibitors, Protease Inhibitors.
- drug effects : Binding Sites, SARS-CoV-2.
- drug therapy : COVID-19.
- enzymology : SARS-CoV-2.
- methods : Drug Discovery, Drug Evaluation, Preclinical.
- virology : COVID-19.
- Humans, Molecular Docking Simulation.

Abstract

Coronavirus (COVID-19) is an enveloped RNA virus that is diversely found in humans and that has now been declared a global pandemic by the World Health Organization. Thus, there is an urgent need to develop effective therapies and vaccines against this disease. In this context, this study aimed to evaluate in silico the molecular interactions of drugs with therapeutic indications for treatment of COVID-19 (Azithromycin, Baricitinib and Hydroxychloroquine) and drugs with similar structures (Chloroquine, Quinacrine and Ruxolitinib) in docking models from the SARS-CoV-2 main protease (M-pro) protein. The results showed that all inhibitors bound to the same enzyme site, more specifically in domain III of the SARS-CoV-2 main protease. Therefore, this study allows proposing the use of baricitinib and quinacrine, in combination with azithromycin; however, these computer simulations are just an initial step for conceiving new projects for the development of antiviral molecules.

DOI: 10.1016/j.micpath.2020.104365
PubMed: 32619669
PubMed Central: PMC7834391

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

to stream Main, to step Corpus: Pour aller vers cette notice dans l'étape Curation :001241

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pubmed:32619669

Le document en format XML

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<author><name sortKey="Nobre Junior, Helio Vitoriano" sort="Nobre Junior, Helio Vitoriano" uniqKey="Nobre Junior H" first="Hélio Vitoriano" last="Nobre Júnior">Hélio Vitoriano Nobre Júnior</name>
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<series><title level="j">Microbial pathogenesis</title>
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<term>Antiviral Agents (pharmacology)</term>
<term>Binding Sites (drug effects)</term>
<term>COVID-19 (drug therapy)</term>
<term>COVID-19 (virology)</term>
<term>Coronavirus 3C Proteases (antagonists & inhibitors)</term>
<term>Coronavirus 3C Proteases (chemistry)</term>
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<term>Cysteine Proteinase Inhibitors (pharmacology)</term>
<term>Drug Discovery (methods)</term>
<term>Drug Evaluation, Preclinical (methods)</term>
<term>Humans (MeSH)</term>
<term>Molecular Docking Simulation (MeSH)</term>
<term>Protease Inhibitors (chemistry)</term>
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<term>Inhibiteurs de la cystéine protéinase (pharmacologie)</term>
<term>Inhibiteurs de protéases (composition chimique)</term>
<term>Inhibiteurs de protéases (pharmacologie)</term>
<term>Simulation de docking moléculaire (MeSH)</term>
<term>Sites de fixation (effets des médicaments et des substances chimiques)</term>
<term>Évaluation préclinique de médicament (méthodes)</term>
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<keywords scheme="MESH" type="chemical" qualifier="antagonists & inhibitors" xml:lang="en"><term>Coronavirus 3C Proteases</term>
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<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Antiviral Agents</term>
<term>Coronavirus 3C Proteases</term>
<term>Cysteine Endopeptidases</term>
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<term>Cysteine Proteinase Inhibitors</term>
<term>Protease Inhibitors</term>
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<keywords scheme="MESH" qualifier="composition chimique" xml:lang="fr"><term>Antiviraux</term>
<term>Cysteine endopeptidases</term>
<term>Inhibiteurs de la cystéine protéinase</term>
<term>Inhibiteurs de protéases</term>
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<keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>Binding Sites</term>
<term>SARS-CoV-2</term>
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<keywords scheme="MESH" qualifier="drug therapy" xml:lang="en"><term>COVID-19</term>
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<front><div type="abstract" xml:lang="en">Coronavirus (COVID-19) is an enveloped RNA virus that is diversely found in humans and that has now been declared a global pandemic by the World Health Organization. Thus, there is an urgent need to develop effective therapies and vaccines against this disease. In this context, this study aimed to evaluate in silico the molecular interactions of drugs with therapeutic indications for treatment of COVID-19 (Azithromycin, Baricitinib and Hydroxychloroquine) and drugs with similar structures (Chloroquine, Quinacrine and Ruxolitinib) in docking models from the SARS-CoV-2 main protease (M-pro) protein. The results showed that all inhibitors bound to the same enzyme site, more specifically in domain III of the SARS-CoV-2 main protease. Therefore, this study allows proposing the use of baricitinib and quinacrine, in combination with azithromycin; however, these computer simulations are just an initial step for conceiving new projects for the development of antiviral molecules.</div>
</front>
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<Abstract><AbstractText>Coronavirus (COVID-19) is an enveloped RNA virus that is diversely found in humans and that has now been declared a global pandemic by the World Health Organization. Thus, there is an urgent need to develop effective therapies and vaccines against this disease. In this context, this study aimed to evaluate in silico the molecular interactions of drugs with therapeutic indications for treatment of COVID-19 (Azithromycin, Baricitinib and Hydroxychloroquine) and drugs with similar structures (Chloroquine, Quinacrine and Ruxolitinib) in docking models from the SARS-CoV-2 main protease (M-pro) protein. The results showed that all inhibitors bound to the same enzyme site, more specifically in domain III of the SARS-CoV-2 main protease. Therefore, this study allows proposing the use of baricitinib and quinacrine, in combination with azithromycin; however, these computer simulations are just an initial step for conceiving new projects for the development of antiviral molecules.</AbstractText>
<CopyrightInformation>Copyright © 2020. Published by Elsevier Ltd.</CopyrightInformation>
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<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Marinho</LastName>
<ForeName>Emanuelle Machado</ForeName>
<Initials>EM</Initials>
<AffiliationInfo><Affiliation>Department of Analytical Chemistry and Physical Chemistry, Group of Theoretical Chemistry (GQT), Science Center, Federal University of Ceará, Fortaleza, CE, 60.455-760, Brazil.</Affiliation>
</AffiliationInfo>
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<Author ValidYN="Y"><LastName>Batista de Andrade Neto</LastName>
<ForeName>João</ForeName>
<Initials>J</Initials>
<AffiliationInfo><Affiliation>School of Pharmacy, Laboratory of Bioprospection in Antimicrobial Molecules (LABIMAN), Federal University of Ceara, Fortaleza, CE, Brazil; Christus University Center (UNICHRISTUS), Fortaleza, CE, Brazil; Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil.</Affiliation>
</AffiliationInfo>
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<Author ValidYN="Y"><LastName>Silva</LastName>
<ForeName>Jacilene</ForeName>
<Initials>J</Initials>
<AffiliationInfo><Affiliation>Department of Chemistry, Group of Theoretical Chemistry and Electrochemistry (GQTE), State University of Ceará, Limoeiro do Norte, Ceará, Brazil.</Affiliation>
</AffiliationInfo>
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<Author ValidYN="Y"><LastName>Rocha da Silva</LastName>
<ForeName>Cecília</ForeName>
<Initials>C</Initials>
<AffiliationInfo><Affiliation>School of Pharmacy, Laboratory of Bioprospection in Antimicrobial Molecules (LABIMAN), Federal University of Ceara, Fortaleza, CE, Brazil; Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil.</Affiliation>
</AffiliationInfo>
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<Author ValidYN="Y"><LastName>Cavalcanti</LastName>
<ForeName>Bruno Coelho</ForeName>
<Initials>BC</Initials>
<AffiliationInfo><Affiliation>Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil.</Affiliation>
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<Author ValidYN="Y"><LastName>Marinho</LastName>
<ForeName>Emmanuel Silva</ForeName>
<Initials>ES</Initials>
<AffiliationInfo><Affiliation>Department of Chemistry, Group of Theoretical Chemistry and Electrochemistry (GQTE), State University of Ceará, Limoeiro do Norte, Ceará, Brazil.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Nobre Júnior</LastName>
<ForeName>Hélio Vitoriano</ForeName>
<Initials>HV</Initials>
<AffiliationInfo><Affiliation>School of Pharmacy, Laboratory of Bioprospection in Antimicrobial Molecules (LABIMAN), Federal University of Ceara, Fortaleza, CE, Brazil; Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil. Electronic address: label_ufc@yahoo.com.br.</Affiliation>
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<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D015853">Cysteine Proteinase Inhibitors</NameOfSubstance>
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Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease.

Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease.

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