Design of wide-spectrum inhibitors targeting coronavirus main proteases.
Identifieur interne : 004873 ( Main/Exploration ); précédent : 004872; suivant : 004874Design of wide-spectrum inhibitors targeting coronavirus main proteases.
Auteurs : Haitao Yang [République populaire de Chine] ; Weiqing Xie ; Xiaoyu Xue ; Kailin Yang ; Jing Ma ; Wenxue Liang ; Qi Zhao ; Zhe Zhou ; Duanqing Pei ; John Ziebuhr ; Rolf Hilgenfeld ; Kwok Yung Yuen ; Luet Wong ; Guangxia Gao ; Saijuan Chen ; Zhu Chen ; Dawei Ma ; Mark Bartlam ; Zihe RaoSource :
- PLoS biology [ 1545-7885 ] ; 2005.
Descripteurs français
- KwdFr :
- Animaux, Antiviraux (pharmacologie), Antiviraux (synthèse chimique), Cellules cancéreuses en culture, Cinétique, Conception de médicament, Conformation des protéines, Coronavirus (enzymologie), Cristallographie aux rayons X, Cysteine endopeptidases (), Cysteine endopeptidases (métabolisme), Données de séquences moléculaires, Humains, Inhibiteurs de la cystéine protéinase (pharmacologie), Inhibiteurs de la cystéine protéinase (synthèse chimique), Oligopeptides (pharmacologie), Oligopeptides (synthèse chimique), Oxazoles (pharmacologie), Oxazoles (synthèse chimique), Protéines virales (antagonistes et inhibiteurs), Pyrrolidones (pharmacologie), Pyrrolidones (synthèse chimique), Sites de fixation, Souris, Virus de la gastroentérite transmissible (enzymologie), Virus du SRAS (enzymologie).
- MESH :
- antagonistes et inhibiteurs : Protéines virales.
- enzymologie : Coronavirus, Virus de la gastroentérite transmissible, Virus du SRAS.
- métabolisme : Cysteine endopeptidases.
- pharmacologie : Antiviraux, Inhibiteurs de la cystéine protéinase, Oligopeptides, Oxazoles, Pyrrolidones.
- synthèse chimique : Antiviraux, Inhibiteurs de la cystéine protéinase, Oligopeptides, Oxazoles, Pyrrolidones.
- Animaux, Cellules cancéreuses en culture, Cinétique, Conception de médicament, Conformation des protéines, Cristallographie aux rayons X, Cysteine endopeptidases, Données de séquences moléculaires, Humains, Sites de fixation, Souris.
English descriptors
- KwdEn :
- Animals, Antiviral Agents (chemical synthesis), Antiviral Agents (pharmacology), Binding Sites, Coronavirus (enzymology), Crystallography, X-Ray, Cysteine Endopeptidases (chemistry), Cysteine Endopeptidases (metabolism), Cysteine Proteinase Inhibitors (chemical synthesis), Cysteine Proteinase Inhibitors (pharmacology), Drug Design, Humans, Kinetics, Mice, Molecular Sequence Data, Oligopeptides (chemical synthesis), Oligopeptides (pharmacology), Oxazoles (chemical synthesis), Oxazoles (pharmacology), Protein Conformation, Pyrrolidinones (chemical synthesis), Pyrrolidinones (pharmacology), SARS Virus (enzymology), Transmissible gastroenteritis virus (enzymology), Tumor Cells, Cultured, Viral Proteins (antagonists & inhibitors).
- MESH :
- chemical , antagonists & inhibitors : Viral Proteins.
- chemical , chemical synthesis : Antiviral Agents, Cysteine Proteinase Inhibitors, Oligopeptides, Oxazoles, Pyrrolidinones.
- chemical , chemistry : Cysteine Endopeptidases.
- chemical , metabolism : Cysteine Endopeptidases.
- chemical , pharmacology : Antiviral Agents, Cysteine Proteinase Inhibitors, Oligopeptides, Oxazoles, Pyrrolidinones.
- enzymology : Coronavirus, SARS Virus, Transmissible gastroenteritis virus.
- Animals, Binding Sites, Crystallography, X-Ray, Drug Design, Humans, Kinetics, Mice, Molecular Sequence Data, Protein Conformation, Tumor Cells, Cultured.
Abstract
The genus Coronavirus contains about 25 species of coronaviruses (CoVs), which are important pathogens causing highly prevalent diseases and often severe or fatal in humans and animals. No licensed specific drugs are available to prevent their infection. Different host receptors for cellular entry, poorly conserved structural proteins (antigens), and the high mutation and recombination rates of CoVs pose a significant problem in the development of wide-spectrum anti-CoV drugs and vaccines. CoV main proteases (M(pro)s), which are key enzymes in viral gene expression and replication, were revealed to share a highly conservative substrate-recognition pocket by comparison of four crystal structures and a homology model representing all three genetic clusters of the genus Coronavirus. This conclusion was further supported by enzyme activity assays. Mechanism-based irreversible inhibitors were designed, based on this conserved structural region, and a uniform inhibition mechanism was elucidated from the structures of Mpro-inhibitor complexes from severe acute respiratory syndrome-CoV and porcine transmissible gastroenteritis virus. A structure-assisted optimization program has yielded compounds with fast in vitro inactivation of multiple CoV M(pro)s, potent antiviral activity, and extremely low cellular toxicity in cell-based assays. Further modification could rapidly lead to the discovery of a single agent with clinical potential against existing and possible future emerging CoV-related diseases.
DOI: 10.1371/journal.pbio.0030324
PubMed: 16128623
Affiliations:
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Le document en format XML
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Xue</name></author><author><name sortKey="Yang, Kailin" sort="Yang, Kailin" uniqKey="Yang K" first="Kailin" last="Yang">Kailin Yang</name></author><author><name sortKey="Ma, Jing" sort="Ma, Jing" uniqKey="Ma J" first="Jing" last="Ma">Jing Ma</name></author><author><name sortKey="Liang, Wenxue" sort="Liang, Wenxue" uniqKey="Liang W" first="Wenxue" last="Liang">Wenxue Liang</name></author><author><name sortKey="Zhao, Qi" sort="Zhao, Qi" uniqKey="Zhao Q" first="Qi" last="Zhao">Qi Zhao</name></author><author><name sortKey="Zhou, Zhe" sort="Zhou, Zhe" uniqKey="Zhou Z" first="Zhe" last="Zhou">Zhe Zhou</name></author><author><name sortKey="Pei, Duanqing" sort="Pei, Duanqing" uniqKey="Pei D" first="Duanqing" last="Pei">Duanqing Pei</name></author><author><name sortKey="Ziebuhr, John" sort="Ziebuhr, John" uniqKey="Ziebuhr J" first="John" last="Ziebuhr">John Ziebuhr</name></author><author><name sortKey="Hilgenfeld, Rolf" sort="Hilgenfeld, Rolf" uniqKey="Hilgenfeld R" first="Rolf" last="Hilgenfeld">Rolf Hilgenfeld</name></author><author><name sortKey="Yuen, Kwok Yung" sort="Yuen, Kwok Yung" uniqKey="Yuen K" first="Kwok Yung" last="Yuen">Kwok Yung Yuen</name></author><author><name sortKey="Wong, Luet" sort="Wong, Luet" uniqKey="Wong L" first="Luet" last="Wong">Luet Wong</name></author><author><name sortKey="Gao, Guangxia" sort="Gao, Guangxia" uniqKey="Gao G" first="Guangxia" last="Gao">Guangxia Gao</name></author><author><name sortKey="Chen, Saijuan" sort="Chen, Saijuan" uniqKey="Chen S" first="Saijuan" last="Chen">Saijuan Chen</name></author><author><name sortKey="Chen, Zhu" sort="Chen, Zhu" uniqKey="Chen Z" first="Zhu" last="Chen">Zhu Chen</name></author><author><name sortKey="Ma, Dawei" sort="Ma, Dawei" uniqKey="Ma D" first="Dawei" last="Ma">Dawei Ma</name></author><author><name sortKey="Bartlam, Mark" sort="Bartlam, Mark" uniqKey="Bartlam M" first="Mark" last="Bartlam">Mark Bartlam</name></author><author><name sortKey="Rao, Zihe" sort="Rao, Zihe" uniqKey="Rao Z" first="Zihe" last="Rao">Zihe Rao</name></author></analytic><series><title level="j">PLoS biology</title><idno type="eISSN">1545-7885</idno><imprint><date when="2005" type="published">2005</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Animals</term><term>Antiviral Agents (chemical synthesis)</term><term>Antiviral Agents (pharmacology)</term><term>Binding Sites</term><term>Coronavirus (enzymology)</term><term>Crystallography, X-Ray</term><term>Cysteine Endopeptidases (chemistry)</term><term>Cysteine Endopeptidases (metabolism)</term><term>Cysteine Proteinase Inhibitors (chemical synthesis)</term><term>Cysteine Proteinase Inhibitors (pharmacology)</term><term>Drug Design</term><term>Humans</term><term>Kinetics</term><term>Mice</term><term>Molecular Sequence Data</term><term>Oligopeptides (chemical synthesis)</term><term>Oligopeptides (pharmacology)</term><term>Oxazoles (chemical synthesis)</term><term>Oxazoles (pharmacology)</term><term>Protein Conformation</term><term>Pyrrolidinones (chemical synthesis)</term><term>Pyrrolidinones (pharmacology)</term><term>SARS Virus (enzymology)</term><term>Transmissible gastroenteritis virus (enzymology)</term><term>Tumor Cells, Cultured</term><term>Viral Proteins (antagonists & inhibitors)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Animaux</term><term>Antiviraux (pharmacologie)</term><term>Antiviraux (synthèse chimique)</term><term>Cellules cancéreuses en culture</term><term>Cinétique</term><term>Conception de médicament</term><term>Conformation des protéines</term><term>Coronavirus (enzymologie)</term><term>Cristallographie aux rayons X</term><term>Cysteine endopeptidases ()</term><term>Cysteine endopeptidases (métabolisme)</term><term>Données de séquences moléculaires</term><term>Humains</term><term>Inhibiteurs de la cystéine protéinase (pharmacologie)</term><term>Inhibiteurs de la cystéine protéinase (synthèse chimique)</term><term>Oligopeptides (pharmacologie)</term><term>Oligopeptides (synthèse chimique)</term><term>Oxazoles (pharmacologie)</term><term>Oxazoles (synthèse chimique)</term><term>Protéines virales (antagonistes et inhibiteurs)</term><term>Pyrrolidones (pharmacologie)</term><term>Pyrrolidones (synthèse chimique)</term><term>Sites de fixation</term><term>Souris</term><term>Virus de la gastroentérite transmissible (enzymologie)</term><term>Virus du SRAS (enzymologie)</term></keywords><keywords scheme="MESH" type="chemical" qualifier="antagonists & inhibitors" xml:lang="en"><term>Viral Proteins</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemical synthesis" xml:lang="en"><term>Antiviral Agents</term><term>Cysteine Proteinase Inhibitors</term><term>Oligopeptides</term><term>Oxazoles</term><term>Pyrrolidinones</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Cysteine Endopeptidases</term></keywords><keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Cysteine Endopeptidases</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Antiviral Agents</term><term>Cysteine Proteinase Inhibitors</term><term>Oligopeptides</term><term>Oxazoles</term><term>Pyrrolidinones</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</term><term>Virus de la gastroentérite transmissible</term><term>Virus du SRAS</term></keywords><keywords scheme="MESH" qualifier="enzymology" xml:lang="en"><term>Coronavirus</term><term>SARS Virus</term><term>Transmissible gastroenteritis virus</term></keywords><keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Cysteine endopeptidases</term></keywords><keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Antiviraux</term><term>Inhibiteurs de la cystéine protéinase</term><term>Oligopeptides</term><term>Oxazoles</term><term>Pyrrolidones</term></keywords><keywords scheme="MESH" qualifier="synthèse chimique" xml:lang="fr"><term>Antiviraux</term><term>Inhibiteurs de la cystéine protéinase</term><term>Oligopeptides</term><term>Oxazoles</term><term>Pyrrolidones</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Animals</term><term>Binding Sites</term><term>Crystallography, X-Ray</term><term>Drug Design</term><term>Humans</term><term>Kinetics</term><term>Mice</term><term>Molecular Sequence Data</term><term>Protein Conformation</term><term>Tumor Cells, Cultured</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Animaux</term><term>Cellules cancéreuses en culture</term><term>Cinétique</term><term>Conception de médicament</term><term>Conformation des protéines</term><term>Cristallographie aux rayons X</term><term>Cysteine endopeptidases</term><term>Données de séquences moléculaires</term><term>Humains</term><term>Sites de fixation</term><term>Souris</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The genus Coronavirus contains about 25 species of coronaviruses (CoVs), which are important pathogens causing highly prevalent diseases and often severe or fatal in humans and animals. No licensed specific drugs are available to prevent their infection. Different host receptors for cellular entry, poorly conserved structural proteins (antigens), and the high mutation and recombination rates of CoVs pose a significant problem in the development of wide-spectrum anti-CoV drugs and vaccines. CoV main proteases (M(pro)s), which are key enzymes in viral gene expression and replication, were revealed to share a highly conservative substrate-recognition pocket by comparison of four crystal structures and a homology model representing all three genetic clusters of the genus Coronavirus. This conclusion was further supported by enzyme activity assays. Mechanism-based irreversible inhibitors were designed, based on this conserved structural region, and a uniform inhibition mechanism was elucidated from the structures of Mpro-inhibitor complexes from severe acute respiratory syndrome-CoV and porcine transmissible gastroenteritis virus. A structure-assisted optimization program has yielded compounds with fast in vitro inactivation of multiple CoV M(pro)s, potent antiviral activity, and extremely low cellular toxicity in cell-based assays. Further modification could rapidly lead to the discovery of a single agent with clinical potential against existing and possible future emerging CoV-related diseases.</div></front></TEI><affiliations><list><country><li>République populaire de Chine</li></country><settlement><li>Pékin</li></settlement></list><tree><noCountry><name sortKey="Bartlam, Mark" sort="Bartlam, Mark" uniqKey="Bartlam M" first="Mark" last="Bartlam">Mark Bartlam</name><name sortKey="Chen, Saijuan" sort="Chen, Saijuan" uniqKey="Chen S" first="Saijuan" last="Chen">Saijuan Chen</name><name sortKey="Chen, Zhu" sort="Chen, Zhu" uniqKey="Chen Z" first="Zhu" last="Chen">Zhu Chen</name><name sortKey="Gao, Guangxia" sort="Gao, Guangxia" uniqKey="Gao G" first="Guangxia" last="Gao">Guangxia Gao</name><name sortKey="Hilgenfeld, Rolf" sort="Hilgenfeld, Rolf" uniqKey="Hilgenfeld R" first="Rolf" last="Hilgenfeld">Rolf Hilgenfeld</name><name sortKey="Liang, Wenxue" sort="Liang, Wenxue" uniqKey="Liang W" first="Wenxue" last="Liang">Wenxue Liang</name><name sortKey="Ma, Dawei" sort="Ma, Dawei" uniqKey="Ma D" first="Dawei" last="Ma">Dawei Ma</name><name sortKey="Ma, Jing" sort="Ma, Jing" uniqKey="Ma J" first="Jing" last="Ma">Jing Ma</name><name sortKey="Pei, Duanqing" sort="Pei, Duanqing" uniqKey="Pei D" first="Duanqing" last="Pei">Duanqing Pei</name><name sortKey="Rao, Zihe" sort="Rao, Zihe" uniqKey="Rao Z" first="Zihe" last="Rao">Zihe Rao</name><name sortKey="Wong, Luet" sort="Wong, Luet" uniqKey="Wong L" first="Luet" last="Wong">Luet Wong</name><name sortKey="Xie, Weiqing" sort="Xie, Weiqing" uniqKey="Xie W" first="Weiqing" last="Xie">Weiqing Xie</name><name sortKey="Xue, Xiaoyu" sort="Xue, Xiaoyu" uniqKey="Xue X" first="Xiaoyu" last="Xue">Xiaoyu Xue</name><name sortKey="Yang, Kailin" sort="Yang, Kailin" uniqKey="Yang K" first="Kailin" last="Yang">Kailin Yang</name><name sortKey="Yuen, Kwok Yung" sort="Yuen, Kwok Yung" uniqKey="Yuen K" first="Kwok Yung" last="Yuen">Kwok Yung Yuen</name><name sortKey="Zhao, Qi" sort="Zhao, Qi" uniqKey="Zhao Q" first="Qi" last="Zhao">Qi Zhao</name><name sortKey="Zhou, Zhe" sort="Zhou, Zhe" uniqKey="Zhou Z" first="Zhe" last="Zhou">Zhe Zhou</name><name sortKey="Ziebuhr, John" sort="Ziebuhr, John" uniqKey="Ziebuhr J" first="John" last="Ziebuhr">John Ziebuhr</name></noCountry><country name="République populaire de Chine"><noRegion><name sortKey="Yang, Haitao" sort="Yang, Haitao" uniqKey="Yang H" first="Haitao" last="Yang">Haitao Yang</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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