SrasV1, Main, Curation, bibRecord, 003B22

Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors

Identifieur interne : 003B22 ( Main/Curation ); précédent : 003B21; suivant : 003B23

Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors

Auteurs : Arun K. Ghosh [États-Unis] ; KAI XI [États-Unis] ; Valerie Grum-Tokars [États-Unis] ; XIAOMING XU [États-Unis] ; Kiira Ratia [États-Unis] ; WENTAO FU [États-Unis] ; Katherine V. Houser [États-Unis] ; Susan C. Baker [États-Unis] ; Michael E. Johnson [États-Unis] ; Andrew D. Mesecar [États-Unis]

Source :

Bioorganic & medicinal chemistry letters : (Print) [ 0960-894X ] ; 2007.

RBID : Pascal:08-0100536

Descripteurs français

Pascal (Inist)
- Relation structure activité, Synthèse chimique, Antiviral, Composé peptidomimétique, Virus syndrome respiratoire aigu sévère, Inhibiteur protease, Structure cristalline, Composé non peptide, Composé aliphatique, Lactame, In vitro, Modèle moléculaire, Complexe enzyme inhibiteur, Aminoester, Composé éthylénique, Liaison hydrogène, Inhibiteur enzyme, Peptidases, Modélisation, Diffraction RX, Structure moléculaire, Pent-2-énoïque acide dérivé, Pyrrolidin-2-one dérivé, Hex-4-énoïque acide dérivé, Sérine dérivé.

English descriptors

KwdEn :
- Aliphatic compound, Aminoester, Antiviral, Chemical synthesis, Crystalline structure, Enzyme inhibitor, Ethylenic compound, Hydrogen bond, In vitro, Inhibitor enzyme complex, Lactam, Modeling, Molecular model, Molecular structure, Non peptide compound, Peptidases, Peptidomimetic compound, Protease inhibitor, Severe acute respiratory syndrome virus, Structure activity relation, X ray diffraction.

Abstract

-Structure-based design, synthesis, and biological evaluation of a series of peptidomimetic severe acute respiratory syndrome-coronavirus chymotrypsin-like protease inhibitors are described. These inhibitors were designed and synthesized based upon our X-ray crystal structure of inhibitor 1 bound to SARS-CoV 3CLpro. Incorporation of Boc-Ser as the P₄-ligand resulted in enhanced SARS-CoV 3CLpro inhibitory activity. Structural analysis of the inhibitor-bound X-ray structure revealed high binding affinity toward the enzyme.

Url:

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2112940

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Le document en format XML

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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Aliphatic compound</term>
<term>Aminoester</term>
<term>Antiviral</term>
<term>Chemical synthesis</term>
<term>Crystalline structure</term>
<term>Enzyme inhibitor</term>
<term>Ethylenic compound</term>
<term>Hydrogen bond</term>
<term>In vitro</term>
<term>Inhibitor enzyme complex</term>
<term>Lactam</term>
<term>Modeling</term>
<term>Molecular model</term>
<term>Molecular structure</term>
<term>Non peptide compound</term>
<term>Peptidases</term>
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<term>Protease inhibitor</term>
<term>Severe acute respiratory syndrome virus</term>
<term>Structure activity relation</term>
<term>X ray diffraction</term>
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<keywords scheme="Pascal" xml:lang="fr"><term>Relation structure activité</term>
<term>Synthèse chimique</term>
<term>Antiviral</term>
<term>Composé peptidomimétique</term>
<term>Virus syndrome respiratoire aigu sévère</term>
<term>Inhibiteur protease</term>
<term>Structure cristalline</term>
<term>Composé non peptide</term>
<term>Composé aliphatique</term>
<term>Lactame</term>
<term>In vitro</term>
<term>Modèle moléculaire</term>
<term>Complexe enzyme inhibiteur</term>
<term>Aminoester</term>
<term>Composé éthylénique</term>
<term>Liaison hydrogène</term>
<term>Inhibiteur enzyme</term>
<term>Peptidases</term>
<term>Modélisation</term>
<term>Diffraction RX</term>
<term>Structure moléculaire</term>
<term>Pent-2-énoïque acide dérivé</term>
<term>Pyrrolidin-2-one dérivé</term>
<term>Hex-4-énoïque acide dérivé</term>
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<front><div type="abstract" xml:lang="en">-Structure-based design, synthesis, and biological evaluation of a series of peptidomimetic severe acute respiratory syndrome-coronavirus chymotrypsin-like protease inhibitors are described. These inhibitors were designed and synthesized based upon our X-ray crystal structure of inhibitor 1 bound to SARS-CoV 3CLpro. Incorporation of Boc-Ser as the P<sub>4</sub>
-ligand resulted in enhanced SARS-CoV 3CLpro inhibitory activity. Structural analysis of the inhibitor-bound X-ray structure revealed high binding affinity toward the enzyme.</div>
</front>
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<series><title level="j" type="main">Bioorganic & medicinal chemistry letters : (Print)</title>
<title level="j" type="abbreviated">Bioorg. med. chem. lett. : (Print)</title>
<idno type="ISSN">0960-894X</idno>
<imprint><date when="2007">2007</date>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Aliphatic compound</term>
<term>Aminoester</term>
<term>Antiviral</term>
<term>Chemical synthesis</term>
<term>Crystalline structure</term>
<term>Enzyme inhibitor</term>
<term>Ethylenic compound</term>
<term>Hydrogen bond</term>
<term>In vitro</term>
<term>Inhibitor enzyme complex</term>
<term>Lactam</term>
<term>Modeling</term>
<term>Molecular model</term>
<term>Molecular structure</term>
<term>Non peptide compound</term>
<term>Peptidases</term>
<term>Peptidomimetic compound</term>
<term>Protease inhibitor</term>
<term>Severe acute respiratory syndrome virus</term>
<term>Structure activity relation</term>
<term>X ray diffraction</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Relation structure activité</term>
<term>Synthèse chimique</term>
<term>Antiviral</term>
<term>Composé peptidomimétique</term>
<term>Virus syndrome respiratoire aigu sévère</term>
<term>Inhibiteur protease</term>
<term>Structure cristalline</term>
<term>Composé non peptide</term>
<term>Composé aliphatique</term>
<term>Lactame</term>
<term>In vitro</term>
<term>Modèle moléculaire</term>
<term>Complexe enzyme inhibiteur</term>
<term>Aminoester</term>
<term>Composé éthylénique</term>
<term>Liaison hydrogène</term>
<term>Inhibiteur enzyme</term>
<term>Peptidases</term>
<term>Modélisation</term>
<term>Diffraction RX</term>
<term>Structure moléculaire</term>
<term>Pent-2-énoïque acide dérivé</term>
<term>Pyrrolidin-2-one dérivé</term>
<term>Hex-4-énoïque acide dérivé</term>
<term>Sérine dérivé</term>
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<front><div type="abstract" xml:lang="en">-Structure-based design, synthesis, and biological evaluation of a series of peptidomimetic severe acute respiratory syndrome-coronavirus chymotrypsin-like protease inhibitors are described. These inhibitors were designed and synthesized based upon our X-ray crystal structure of inhibitor 1 bound to SARS-CoV 3CLpro. Incorporation of Boc-Ser as the P<sub>4</sub>
-ligand resulted in enhanced SARS-CoV 3CLpro inhibitory activity. Structural analysis of the inhibitor-bound X-ray structure revealed high binding affinity toward the enzyme.</div>
</front>
</TEI>
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<settlement type="city">Chicago</settlement>
</placeName>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors</title>
<author><name sortKey="Ghosh, Arun K" sort="Ghosh, Arun K" uniqKey="Ghosh A" first="Arun K." last="Ghosh">Arun K. Ghosh</name>
<affiliation wicri:level="2"><nlm:aff id="aff1">Departments of Chemistry and Medicinal Chemistry, Purdue University, West Lafayette, IN 47907, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Departments of Chemistry and Medicinal Chemistry, Purdue University, West Lafayette, IN 47907</wicri:regionArea>
<placeName><region type="state">Indiana</region>
</placeName>
</affiliation>
</author>
<author><name sortKey="Xi, Kai" sort="Xi, Kai" uniqKey="Xi K" first="Kai" last="Xi">Kai Xi</name>
<affiliation wicri:level="2"><nlm:aff id="aff1">Departments of Chemistry and Medicinal Chemistry, Purdue University, West Lafayette, IN 47907, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Departments of Chemistry and Medicinal Chemistry, Purdue University, West Lafayette, IN 47907</wicri:regionArea>
<placeName><region type="state">Indiana</region>
</placeName>
</affiliation>
</author>
<author><name sortKey="Grum Tokars, Valerie" sort="Grum Tokars, Valerie" uniqKey="Grum Tokars V" first="Valerie" last="Grum-Tokars">Valerie Grum-Tokars</name>
<affiliation wicri:level="4"><nlm:aff id="aff2">Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607</wicri:regionArea>
<placeName><region type="state">Illinois</region>
<settlement type="city">Chicago</settlement>
</placeName>
<orgName type="university">Université de l'Illinois à Chicago</orgName>
</affiliation>
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<affiliation wicri:level="2"><nlm:aff id="aff1">Departments of Chemistry and Medicinal Chemistry, Purdue University, West Lafayette, IN 47907, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Departments of Chemistry and Medicinal Chemistry, Purdue University, West Lafayette, IN 47907</wicri:regionArea>
<placeName><region type="state">Indiana</region>
</placeName>
</affiliation>
</author>
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<affiliation wicri:level="4"><nlm:aff id="aff2">Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607</wicri:regionArea>
<placeName><region type="state">Illinois</region>
<settlement type="city">Chicago</settlement>
</placeName>
<orgName type="university">Université de l'Illinois à Chicago</orgName>
</affiliation>
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<affiliation wicri:level="4"><nlm:aff id="aff2">Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607</wicri:regionArea>
<placeName><region type="state">Illinois</region>
<settlement type="city">Chicago</settlement>
</placeName>
<orgName type="university">Université de l'Illinois à Chicago</orgName>
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<affiliation wicri:level="4"><nlm:aff id="aff3">Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine, Maywood, IL, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine, Maywood, IL</wicri:regionArea>
<placeName><region type="state">Illinois</region>
<settlement type="city">Chicago</settlement>
</placeName>
<orgName type="university">Université de Chicago</orgName>
</affiliation>
</author>
<author><name sortKey="Baker, Susan C" sort="Baker, Susan C" uniqKey="Baker S" first="Susan C." last="Baker">Susan C. Baker</name>
<affiliation wicri:level="4"><nlm:aff id="aff3">Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine, Maywood, IL, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine, Maywood, IL</wicri:regionArea>
<placeName><region type="state">Illinois</region>
<settlement type="city">Chicago</settlement>
</placeName>
<orgName type="university">Université de Chicago</orgName>
</affiliation>
</author>
<author><name sortKey="Johnson, Michael E" sort="Johnson, Michael E" uniqKey="Johnson M" first="Michael E." last="Johnson">Michael E. Johnson</name>
<affiliation wicri:level="4"><nlm:aff id="aff2">Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607</wicri:regionArea>
<placeName><region type="state">Illinois</region>
<settlement type="city">Chicago</settlement>
</placeName>
<orgName type="university">Université de l'Illinois à Chicago</orgName>
</affiliation>
</author>
<author><name sortKey="Mesecar, Andrew D" sort="Mesecar, Andrew D" uniqKey="Mesecar A" first="Andrew D." last="Mesecar">Andrew D. Mesecar</name>
<affiliation wicri:level="4"><nlm:aff id="aff2">Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607, USA</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<wicri:regionArea>Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S. Ashland, IL 60607</wicri:regionArea>
<placeName><region type="state">Illinois</region>
<settlement type="city">Chicago</settlement>
</placeName>
<orgName type="university">Université de l'Illinois à Chicago</orgName>
</affiliation>
</author>
</analytic>
<series><title level="j">Bioorganic & Medicinal Chemistry Letters</title>
<idno type="ISSN">0960-894X</idno>
<idno type="eISSN">1464-3405</idno>
<imprint><date when="2007">2007</date>
</imprint>
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<front><div type="abstract" xml:lang="en"><title>Graphical abstract</title>
<p>Structure-based design, synthesis, and biological evaluation of a series of peptidomimetic SARS-CoV 3CLpro inhibitors are described. Inhibitor <bold>3</bold>
-bound SAR-3CLpro X-ray crystal structure provided molecular insight into the ligand-binding site interactions.</p>
<fig id="d32e1105" position="anchor"><graphic xlink:href="fx1"></graphic>
</fig>
</div>
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</TEI>
</PMC>
</double>
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   |texte=   Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors
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Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors

Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors

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