Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling
Identifieur interne : 000537 ( Main/Exploration ); précédent : 000536; suivant : 000538Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling
Auteurs : Hyun Lee ; Jinhong Ren ; Russell P. Pesavento ; Isabel Ojeda ; Amy J. Rice ; Haining Lv ; Youngjin Kwon ; Michael E. JohnsonSource :
- Bioorganic & Medicinal Chemistry [ 0968-0896 ] ; 2019.
Descripteurs français
- KwdFr :
- Bibliothèques de petites molécules (), Bibliothèques de petites molécules (métabolisme), Conception de médicament, Coronavirus du syndrome respiratoire du Moyen-Orient (enzymologie), Humains, Inhibiteurs de protéases (), Inhibiteurs de protéases (métabolisme), Peptide hydrolases (), Peptide hydrolases (métabolisme), Protéines virales (antagonistes et inhibiteurs), Protéines virales (métabolisme), Relation structure-activité, Simulation de docking moléculaire, Sites de fixation, Spectroscopie de résonance de spin électronique, Structure tertiaire des protéines, Tests de criblage à haut débit.
- MESH :
- antagonistes et inhibiteurs : Protéines virales.
- enzymologie : Coronavirus du syndrome respiratoire du Moyen-Orient.
- métabolisme : Bibliothèques de petites molécules, Inhibiteurs de protéases, Peptide hydrolases, Protéines virales.
- Bibliothèques de petites molécules, Conception de médicament, Humains, Inhibiteurs de protéases, Peptide hydrolases, Relation structure-activité, Simulation de docking moléculaire, Sites de fixation, Spectroscopie de résonance de spin électronique, Structure tertiaire des protéines, Tests de criblage à haut débit.
English descriptors
- KwdEn :
- Binding Sites, Drug Design, Electron Spin Resonance Spectroscopy, High-Throughput Screening Assays, Humans, Middle East Respiratory Syndrome Coronavirus (enzymology), Molecular Docking Simulation, Peptide Hydrolases (chemistry), Peptide Hydrolases (metabolism), Protease Inhibitors (chemistry), Protease Inhibitors (metabolism), Protein Structure, Tertiary, Small Molecule Libraries (chemistry), Small Molecule Libraries (metabolism), Structure-Activity Relationship, Viral Proteins (antagonists & inhibitors), Viral Proteins (metabolism).
- MESH :
- chemical , antagonists & inhibitors : Viral Proteins.
- chemical , chemistry : Peptide Hydrolases, Protease Inhibitors, Small Molecule Libraries.
- enzymology : Middle East Respiratory Syndrome Coronavirus.
- chemical , metabolism : Peptide Hydrolases, Protease Inhibitors, Small Molecule Libraries, Viral Proteins.
- Binding Sites, Drug Design, Electron Spin Resonance Spectroscopy, High-Throughput Screening Assays, Humans, Molecular Docking Simulation, Protein Structure, Tertiary, Structure-Activity Relationship.
Abstract
Url:
DOI: 10.1016/j.bmc.2019.03.050
PubMed: 30940566
PubMed Central: 6638567
Affiliations:
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Le document en format XML
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Rice</name></author><author><name sortKey="Lv, Haining" sort="Lv, Haining" uniqKey="Lv H" first="Haining" last="Lv">Haining Lv</name></author><author><name sortKey="Kwon, Youngjin" sort="Kwon, Youngjin" uniqKey="Kwon Y" first="Youngjin" last="Kwon">Youngjin Kwon</name></author><author><name sortKey="Johnson, Michael E" sort="Johnson, Michael E" uniqKey="Johnson M" first="Michael E." last="Johnson">Michael E. 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Pesavento</name></author><author><name sortKey="Ojeda, Isabel" sort="Ojeda, Isabel" uniqKey="Ojeda I" first="Isabel" last="Ojeda">Isabel Ojeda</name></author><author><name sortKey="Rice, Amy J" sort="Rice, Amy J" uniqKey="Rice A" first="Amy J." last="Rice">Amy J. Rice</name></author><author><name sortKey="Lv, Haining" sort="Lv, Haining" uniqKey="Lv H" first="Haining" last="Lv">Haining Lv</name></author><author><name sortKey="Kwon, Youngjin" sort="Kwon, Youngjin" uniqKey="Kwon Y" first="Youngjin" last="Kwon">Youngjin Kwon</name></author><author><name sortKey="Johnson, Michael E" sort="Johnson, Michael E" uniqKey="Johnson M" first="Michael E." last="Johnson">Michael E. Johnson</name></author></analytic><series><title level="j">Bioorganic & Medicinal Chemistry</title><idno type="ISSN">0968-0896</idno><idno type="eISSN">1464-3391</idno><imprint><date when="2019">2019</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Binding Sites</term><term>Drug Design</term><term>Electron Spin Resonance Spectroscopy</term><term>High-Throughput Screening Assays</term><term>Humans</term><term>Middle East Respiratory Syndrome Coronavirus (enzymology)</term><term>Molecular Docking Simulation</term><term>Peptide Hydrolases (chemistry)</term><term>Peptide Hydrolases (metabolism)</term><term>Protease Inhibitors (chemistry)</term><term>Protease Inhibitors (metabolism)</term><term>Protein Structure, Tertiary</term><term>Small Molecule Libraries (chemistry)</term><term>Small Molecule Libraries (metabolism)</term><term>Structure-Activity Relationship</term><term>Viral Proteins (antagonists & inhibitors)</term><term>Viral Proteins (metabolism)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Bibliothèques de petites molécules ()</term><term>Bibliothèques de petites molécules (métabolisme)</term><term>Conception de médicament</term><term>Coronavirus du syndrome respiratoire du Moyen-Orient (enzymologie)</term><term>Humains</term><term>Inhibiteurs de protéases ()</term><term>Inhibiteurs de protéases (métabolisme)</term><term>Peptide hydrolases ()</term><term>Peptide hydrolases (métabolisme)</term><term>Protéines virales (antagonistes et inhibiteurs)</term><term>Protéines virales (métabolisme)</term><term>Relation structure-activité</term><term>Simulation de docking moléculaire</term><term>Sites de fixation</term><term>Spectroscopie de résonance de spin électronique</term><term>Structure tertiaire des protéines</term><term>Tests de criblage à haut débit</term></keywords><keywords scheme="MESH" type="chemical" qualifier="antagonists & inhibitors" xml:lang="en"><term>Viral Proteins</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Peptide Hydrolases</term><term>Protease Inhibitors</term><term>Small Molecule Libraries</term></keywords><keywords scheme="MESH" qualifier="antagonistes et inhibiteurs" xml:lang="fr"><term>Protéines virales</term></keywords><keywords scheme="MESH" qualifier="enzymologie" xml:lang="fr"><term>Coronavirus du syndrome respiratoire du Moyen-Orient</term></keywords><keywords scheme="MESH" qualifier="enzymology" xml:lang="en"><term>Middle East Respiratory Syndrome Coronavirus</term></keywords><keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Peptide Hydrolases</term><term>Protease Inhibitors</term><term>Small Molecule Libraries</term><term>Viral Proteins</term></keywords><keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Bibliothèques de petites molécules</term><term>Inhibiteurs de protéases</term><term>Peptide hydrolases</term><term>Protéines virales</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Binding Sites</term><term>Drug Design</term><term>Electron Spin Resonance Spectroscopy</term><term>High-Throughput Screening Assays</term><term>Humans</term><term>Molecular Docking Simulation</term><term>Protein Structure, Tertiary</term><term>Structure-Activity Relationship</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Bibliothèques de petites molécules</term><term>Conception de médicament</term><term>Humains</term><term>Inhibiteurs de protéases</term><term>Peptide hydrolases</term><term>Relation structure-activité</term><term>Simulation de docking moléculaire</term><term>Sites de fixation</term><term>Spectroscopie de résonance de spin électronique</term><term>Structure tertiaire des protéines</term><term>Tests de criblage à haut débit</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><title>Graphical abstract</title><fig id="f0050" position="anchor"><graphic xlink:href="ga1_lrg"></graphic></fig></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Chafekar, A" uniqKey="Chafekar A">A. 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Johnson</name><name sortKey="Kwon, Youngjin" sort="Kwon, Youngjin" uniqKey="Kwon Y" first="Youngjin" last="Kwon">Youngjin Kwon</name><name sortKey="Lee, Hyun" sort="Lee, Hyun" uniqKey="Lee H" first="Hyun" last="Lee">Hyun Lee</name><name sortKey="Lv, Haining" sort="Lv, Haining" uniqKey="Lv H" first="Haining" last="Lv">Haining Lv</name><name sortKey="Ojeda, Isabel" sort="Ojeda, Isabel" uniqKey="Ojeda I" first="Isabel" last="Ojeda">Isabel Ojeda</name><name sortKey="Pesavento, Russell P" sort="Pesavento, Russell P" uniqKey="Pesavento R" first="Russell P." last="Pesavento">Russell P. Pesavento</name><name sortKey="Ren, Jinhong" sort="Ren, Jinhong" uniqKey="Ren J" first="Jinhong" last="Ren">Jinhong Ren</name><name sortKey="Rice, Amy J" sort="Rice, Amy J" uniqKey="Rice A" first="Amy J." last="Rice">Amy J. Rice</name></noCountry></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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