Sabadinine: A Potential Non-Peptide Anti-Severe Acute-Respiratory-Syndrome Agent Identified Using Structure-Aided Design
Identifieur interne : 005525 ( Main/Exploration ); précédent : 005524; suivant : 005526Sabadinine: A Potential Non-Peptide Anti-Severe Acute-Respiratory-Syndrome Agent Identified Using Structure-Aided Design
Auteurs : Jeffrey H. Toney [États-Unis] ; Sonia Navas-Martín [États-Unis] ; Susan R. Weiss [États-Unis] ; Andreas Koeller [États-Unis]Source :
- Journal of Medicinal Chemistry [ 0022-2623 ] ; 2004.
Descripteurs français
- KwdFr :
- Antiviraux (), Antiviraux (pharmacologie), Bases de données factuelles, Cellules cultivées, Coronavirus (enzymologie), Cysteine endopeptidases (), Cévanes (), Cévanes (pharmacologie), Humains, Infections à coronavirus (virologie), Inhibiteurs de la cystéine protéinase (), Inhibiteurs de la cystéine protéinase (pharmacologie), Modèles moléculaires, Sites de fixation, Virus de l'hépatite murine (), Virus de l'hépatite murine (pathogénicité).
- MESH :
- enzymologie : Coronavirus.
- pathogénicité : Virus de l'hépatite murine.
- pharmacologie : Antiviraux, Cévanes, Inhibiteurs de la cystéine protéinase.
- virologie : Infections à coronavirus.
- Antiviraux, Bases de données factuelles, Cellules cultivées, Cysteine endopeptidases, Cévanes, Humains, Inhibiteurs de la cystéine protéinase, Modèles moléculaires, Sites de fixation, Virus de l'hépatite murine.
- Pascal (Inist)
English descriptors
- KwdEn :
- Active site, Alkaloid, Aminoalcohol, Antiviral, Antiviral Agents (chemistry), Antiviral Agents (pharmacology), Binding Sites, Cells, Cultured, Cevanes (chemistry), Cevanes (pharmacology), Coronavirus (enzymology), Coronavirus Infections (virology), Cysteine Endopeptidases (chemistry), Cysteine Proteinase Inhibitors (chemistry), Cysteine Proteinase Inhibitors (pharmacology), Databases, Factual, Enzyme inhibitor, Humans, Inhibitor enzyme complex, Modeling, Models, Molecular, Molecular model, Murine hepatitis virus, Murine hepatitis virus (drug effects), Murine hepatitis virus (pathogenicity), Non peptide compound, Oxygen nitrogen heterocycle, Peptidases, Polycyclic compound, Polyol, Structure activity relation.
- MESH :
- chemical , chemistry : Antiviral Agents, Cevanes, Cysteine Endopeptidases, Cysteine Proteinase Inhibitors.
- chemical , pharmacology : Antiviral Agents, Cevanes, Cysteine Proteinase Inhibitors.
- drug effects : Murine hepatitis virus.
- enzymology : Coronavirus.
- pathogenicity : Murine hepatitis virus.
- virology : Coronavirus Infections.
- Binding Sites, Cells, Cultured, Databases, Factual, Humans, Models, Molecular.
Abstract
A novel human coronavirus has been reported to be the causative agent of severe acute respiratory syndrome (SARS). Since replication of HcoVs depends on extensive proteolytic processing, the main proteinase, 3CLpro, is an attractive drug target for anti-SARS agents. We have employed molecular docking of a chemical database into the active site of 3CLpro to search for non-peptidyl inhibitors. One compound was identified to be the natural product sabadinine, isolated from a historical herbal remedy.
Url:
DOI: 10.1021/jm034137m
Affiliations:
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Le document en format XML
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Chem.</title><idno type="ISSN">0022-2623</idno><idno type="eISSN">1520-4804</idno><imprint><publisher>American Chemical Society</publisher><date type="e-published">2004</date><date type="published">2004</date><biblScope unit="vol">47</biblScope><biblScope unit="issue">5</biblScope><biblScope unit="page" from="1079">1079</biblScope><biblScope unit="page" to="1080">1080</biblScope></imprint><idno type="ISSN">0022-2623</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0022-2623</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Active site</term><term>Alkaloid</term><term>Aminoalcohol</term><term>Antiviral</term><term>Antiviral Agents (chemistry)</term><term>Antiviral Agents (pharmacology)</term><term>Binding Sites</term><term>Cells, Cultured</term><term>Cevanes (chemistry)</term><term>Cevanes (pharmacology)</term><term>Coronavirus (enzymology)</term><term>Coronavirus Infections (virology)</term><term>Cysteine Endopeptidases (chemistry)</term><term>Cysteine Proteinase Inhibitors (chemistry)</term><term>Cysteine Proteinase Inhibitors (pharmacology)</term><term>Databases, Factual</term><term>Enzyme inhibitor</term><term>Humans</term><term>Inhibitor enzyme complex</term><term>Modeling</term><term>Models, Molecular</term><term>Molecular model</term><term>Murine hepatitis virus</term><term>Murine hepatitis virus (drug effects)</term><term>Murine hepatitis virus (pathogenicity)</term><term>Non peptide compound</term><term>Oxygen nitrogen heterocycle</term><term>Peptidases</term><term>Polycyclic compound</term><term>Polyol</term><term>Structure activity relation</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Antiviraux ()</term><term>Antiviraux (pharmacologie)</term><term>Bases de données factuelles</term><term>Cellules cultivées</term><term>Coronavirus (enzymologie)</term><term>Cysteine endopeptidases ()</term><term>Cévanes ()</term><term>Cévanes (pharmacologie)</term><term>Humains</term><term>Infections à coronavirus (virologie)</term><term>Inhibiteurs de la cystéine protéinase ()</term><term>Inhibiteurs de la cystéine protéinase (pharmacologie)</term><term>Modèles moléculaires</term><term>Sites de fixation</term><term>Virus de l'hépatite murine ()</term><term>Virus de l'hépatite murine (pathogénicité)</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Antiviral Agents</term><term>Cevanes</term><term>Cysteine Endopeptidases</term><term>Cysteine Proteinase Inhibitors</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Antiviral Agents</term><term>Cevanes</term><term>Cysteine Proteinase Inhibitors</term></keywords><keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>Murine hepatitis virus</term></keywords><keywords scheme="MESH" qualifier="enzymologie" xml:lang="fr"><term>Coronavirus</term></keywords><keywords scheme="MESH" qualifier="enzymology" xml:lang="en"><term>Coronavirus</term></keywords><keywords scheme="MESH" qualifier="pathogenicity" xml:lang="en"><term>Murine hepatitis virus</term></keywords><keywords scheme="MESH" qualifier="pathogénicité" xml:lang="fr"><term>Virus de l'hépatite murine</term></keywords><keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Antiviraux</term><term>Cévanes</term><term>Inhibiteurs de la cystéine protéinase</term></keywords><keywords scheme="MESH" qualifier="virologie" xml:lang="fr"><term>Infections à coronavirus</term></keywords><keywords scheme="MESH" qualifier="virology" xml:lang="en"><term>Coronavirus Infections</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Binding Sites</term><term>Cells, Cultured</term><term>Databases, Factual</term><term>Humans</term><term>Models, Molecular</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Antiviraux</term><term>Bases de données factuelles</term><term>Cellules cultivées</term><term>Cysteine endopeptidases</term><term>Cévanes</term><term>Humains</term><term>Inhibiteurs de la cystéine protéinase</term><term>Modèles moléculaires</term><term>Sites de fixation</term><term>Virus de l'hépatite murine</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Alcaloïde</term><term>Aminoalcool</term><term>Antiviral</term><term>Complexe enzyme inhibiteur</term><term>Composé non peptide</term><term>Composé polycyclique</term><term>Hétérocycle oxygène azote</term><term>Inhibiteur enzyme</term><term>Modèle moléculaire</term><term>Modélisation</term><term>Peptidases</term><term>Polyol</term><term>Relation structure activité</term><term>Sabadinine</term><term>Site actif</term><term>Virus hépatite murine</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract">A novel human coronavirus has been reported to be the causative agent of severe acute respiratory syndrome (SARS). Since replication of HcoVs depends on extensive proteolytic processing, the main proteinase, 3CLpro, is an attractive drug target for anti-SARS agents. We have employed molecular docking of a chemical database into the active site of 3CLpro to search for non-peptidyl inhibitors. One compound was identified to be the natural product sabadinine, isolated from a historical herbal remedy.</div></front></TEI><affiliations><list><country><li>États-Unis</li></country><region><li>Pennsylvanie</li></region></list><tree><country name="États-Unis"><region name="Pennsylvanie"><name sortKey="Toney, Jeffrey H" sort="Toney, Jeffrey H" uniqKey="Toney J" first="Jeffrey H." last="Toney">Jeffrey H. Toney</name></region><name sortKey="Koeller, Andreas" sort="Koeller, Andreas" uniqKey="Koeller A" first="Andreas" last="Koeller">Andreas Koeller</name><name sortKey="Navas Martin, Sonia" sort="Navas Martin, Sonia" uniqKey="Navas Martin S" first="Sonia" last="Navas-Martín">Sonia Navas-Martín</name><name sortKey="Toney, Jeffrey H" sort="Toney, Jeffrey H" uniqKey="Toney J" first="Jeffrey H." last="Toney">Jeffrey H. Toney</name><name sortKey="Weiss, Susan R" sort="Weiss, Susan R" uniqKey="Weiss S" first="Susan R." last="Weiss">Susan R. Weiss</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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