SrasV1, PascalFrancis, Corpus, bibRecord, 000313

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

Identifieur interne : 000313 ( PascalFrancis/Corpus ); précédent : 000312; suivant : 000314

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

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

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.

Notice en format standard (ISO 2709)

Pour connaître la documentation sur le format Inist Standard.

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A14	`03`			`@1 Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine @2 Maywood, IL @3 USA @Z 7 aut. @Z 8 aut.`
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Format Inist (serveur)

NO :	PASCAL 08-0100536 INIST
ET :	Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors
AU :	GHOSH (Arun K.); KAI XI; GRUM-TOKARS (Valerie); XIAOMING XU; RATIA (Kiira); WENTAO FU; HOUSER (Katherine V.); BAKER (Susan C.); JOHNSON (Michael E.); MESECAR (Andrew D.)
AF :	Departments of Chemistry and Medicinal Chemistry, Purdue University/West Lafayette, IN 47907/Etats-Unis (1 aut., 2 aut., 4 aut.); Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S/Ashland, IL 60607/Etats-Unis (3 aut., 5 aut., 6 aut., 9 aut., 10 aut.); Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine/Maywood, IL/Etats-Unis (7 aut., 8 aut.)
DT :	Publication en série; Niveau analytique
SO :	Bioorganic & medicinal chemistry letters : (Print); ISSN 0960-894X; Royaume-Uni; Da. 2007; Vol. 17; No. 21; Pp. 5876-5880; Bibl. 20 ref.
LA :	Anglais
EA :	-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.
CC :	002B02S05
FD :	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
FG :	Coronavirus; Coronaviridae; Nidovirales; Virus; Hydrolases; Enzyme
ED :	Structure activity relation; Chemical synthesis; Antiviral; Peptidomimetic compound; Severe acute respiratory syndrome virus; Protease inhibitor; Crystalline structure; Non peptide compound; Aliphatic compound; Lactam; In vitro; Molecular model; Inhibitor enzyme complex; Aminoester; Ethylenic compound; Hydrogen bond; Enzyme inhibitor; Peptidases; Modeling; X ray diffraction; Molecular structure
EG :	Coronavirus; Coronaviridae; Nidovirales; Virus; Hydrolases; Enzyme
SD :	Relación estructura actividad; Síntesis química; Antiviral; Compuesto peptidomimético; Severe acute respiratory syndrome virus; Inhibidor proteasa; Estructura cristalina; Compuesto no péptido; Compuesto alifático; Lactamo; In vitro; Modelo molecular; Complejo enzima inhibidor; Aminoester; Compuesto etilénico; Enlace hidrógeno; Inhibidor enzima; Peptidases; Modelización; Difracción RX; Estructura molecular
LO :	INIST-22446.354000143466890260
ID :	08-0100536

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Pascal:08-0100536

Le document en format XML

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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors</title>
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<author><name sortKey="Wentao Fu" sort="Wentao Fu" uniqKey="Wentao Fu" last="Wentao Fu">WENTAO FU</name>
<affiliation><inist:fA14 i1="02"><s1>Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S</s1>
<s2>Ashland, IL 60607</s2>
<s3>USA</s3>
<sZ>3 aut.</sZ>
<sZ>5 aut.</sZ>
<sZ>6 aut.</sZ>
<sZ>9 aut.</sZ>
<sZ>10 aut.</sZ>
</inist:fA14>
</affiliation>
</author>
<author><name sortKey="Houser, Katherine V" sort="Houser, Katherine V" uniqKey="Houser K" first="Katherine V." last="Houser">Katherine V. Houser</name>
<affiliation><inist:fA14 i1="03"><s1>Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine</s1>
<s2>Maywood, IL</s2>
<s3>USA</s3>
<sZ>7 aut.</sZ>
<sZ>8 aut.</sZ>
</inist:fA14>
</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><inist:fA14 i1="03"><s1>Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine</s1>
<s2>Maywood, IL</s2>
<s3>USA</s3>
<sZ>7 aut.</sZ>
<sZ>8 aut.</sZ>
</inist:fA14>
</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><inist:fA14 i1="02"><s1>Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S</s1>
<s2>Ashland, IL 60607</s2>
<s3>USA</s3>
<sZ>3 aut.</sZ>
<sZ>5 aut.</sZ>
<sZ>6 aut.</sZ>
<sZ>9 aut.</sZ>
<sZ>10 aut.</sZ>
</inist:fA14>
</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><inist:fA14 i1="02"><s1>Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S</s1>
<s2>Ashland, IL 60607</s2>
<s3>USA</s3>
<sZ>3 aut.</sZ>
<sZ>5 aut.</sZ>
<sZ>6 aut.</sZ>
<sZ>9 aut.</sZ>
<sZ>10 aut.</sZ>
</inist:fA14>
</affiliation>
</author>
</analytic>
<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>
</imprint>
</series>
</biblStruct>
</sourceDesc>
<seriesStmt><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>
</seriesStmt>
</fileDesc>
<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>
</keywords>
</textClass>
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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>
<inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0960-894X</s0>
</fA01>
<fA03 i2="1"><s0>Bioorg. med. chem. lett. : (Print)</s0>
</fA03>
<fA05><s2>17</s2>
</fA05>
<fA06><s2>21</s2>
</fA06>
<fA08 i1="01" i2="1" l="ENG"><s1>Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors</s1>
</fA08>
<fA11 i1="01" i2="1"><s1>GHOSH (Arun K.)</s1>
</fA11>
<fA11 i1="02" i2="1"><s1>KAI XI</s1>
</fA11>
<fA11 i1="03" i2="1"><s1>GRUM-TOKARS (Valerie)</s1>
</fA11>
<fA11 i1="04" i2="1"><s1>XIAOMING XU</s1>
</fA11>
<fA11 i1="05" i2="1"><s1>RATIA (Kiira)</s1>
</fA11>
<fA11 i1="06" i2="1"><s1>WENTAO FU</s1>
</fA11>
<fA11 i1="07" i2="1"><s1>HOUSER (Katherine V.)</s1>
</fA11>
<fA11 i1="08" i2="1"><s1>BAKER (Susan C.)</s1>
</fA11>
<fA11 i1="09" i2="1"><s1>JOHNSON (Michael E.)</s1>
</fA11>
<fA11 i1="10" i2="1"><s1>MESECAR (Andrew D.)</s1>
</fA11>
<fA14 i1="01"><s1>Departments of Chemistry and Medicinal Chemistry, Purdue University</s1>
<s2>West Lafayette, IN 47907</s2>
<s3>USA</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>4 aut.</sZ>
</fA14>
<fA14 i1="02"><s1>Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S</s1>
<s2>Ashland, IL 60607</s2>
<s3>USA</s3>
<sZ>3 aut.</sZ>
<sZ>5 aut.</sZ>
<sZ>6 aut.</sZ>
<sZ>9 aut.</sZ>
<sZ>10 aut.</sZ>
</fA14>
<fA14 i1="03"><s1>Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine</s1>
<s2>Maywood, IL</s2>
<s3>USA</s3>
<sZ>7 aut.</sZ>
<sZ>8 aut.</sZ>
</fA14>
<fA20><s1>5876-5880</s1>
</fA20>
<fA21><s1>2007</s1>
</fA21>
<fA23 i1="01"><s0>ENG</s0>
</fA23>
<fA43 i1="01"><s1>INIST</s1>
<s2>22446</s2>
<s5>354000143466890260</s5>
</fA43>
<fA44><s0>0000</s0>
<s1>© 2008 INIST-CNRS. All rights reserved.</s1>
</fA44>
<fA45><s0>20 ref.</s0>
</fA45>
<fA47 i1="01" i2="1"><s0>08-0100536</s0>
</fA47>
<fA60><s1>P</s1>
</fA60>
<fA61><s0>A</s0>
</fA61>
<fA64 i1="01" i2="1"><s0>Bioorganic & medicinal chemistry letters : (Print)</s0>
</fA64>
<fA66 i1="01"><s0>GBR</s0>
</fA66>
<fC01 i1="01" l="ENG"><s0>-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.</s0>
</fC01>
<fC02 i1="01" i2="X"><s0>002B02S05</s0>
</fC02>
<fC03 i1="01" i2="X" l="FRE"><s0>Relation structure activité</s0>
<s5>01</s5>
</fC03>
<fC03 i1="01" i2="X" l="ENG"><s0>Structure activity relation</s0>
<s5>01</s5>
</fC03>
<fC03 i1="01" i2="X" l="SPA"><s0>Relación estructura actividad</s0>
<s5>01</s5>
</fC03>
<fC03 i1="02" i2="X" l="FRE"><s0>Synthèse chimique</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="X" l="ENG"><s0>Chemical synthesis</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="X" l="SPA"><s0>Síntesis química</s0>
<s5>02</s5>
</fC03>
<fC03 i1="03" i2="X" l="FRE"><s0>Antiviral</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="X" l="ENG"><s0>Antiviral</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="X" l="SPA"><s0>Antiviral</s0>
<s5>03</s5>
</fC03>
<fC03 i1="04" i2="X" l="FRE"><s0>Composé peptidomimétique</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="ENG"><s0>Peptidomimetic compound</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="SPA"><s0>Compuesto peptidomimético</s0>
<s5>04</s5>
</fC03>
<fC03 i1="05" i2="X" l="FRE"><s0>Virus syndrome respiratoire aigu sévère</s0>
<s2>NW</s2>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="ENG"><s0>Severe acute respiratory syndrome virus</s0>
<s2>NW</s2>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="SPA"><s0>Severe acute respiratory syndrome virus</s0>
<s2>NW</s2>
<s5>05</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Inhibiteur protease</s0>
<s2>FR</s2>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Protease inhibitor</s0>
<s2>FR</s2>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Inhibidor proteasa</s0>
<s2>FR</s2>
<s5>06</s5>
</fC03>
<fC03 i1="07" i2="X" l="FRE"><s0>Structure cristalline</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="ENG"><s0>Crystalline structure</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="SPA"><s0>Estructura cristalina</s0>
<s5>07</s5>
</fC03>
<fC03 i1="08" i2="X" l="FRE"><s0>Composé non peptide</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="ENG"><s0>Non peptide compound</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="SPA"><s0>Compuesto no péptido</s0>
<s5>08</s5>
</fC03>
<fC03 i1="09" i2="X" l="FRE"><s0>Composé aliphatique</s0>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="X" l="ENG"><s0>Aliphatic compound</s0>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="X" l="SPA"><s0>Compuesto alifático</s0>
<s5>09</s5>
</fC03>
<fC03 i1="10" i2="X" l="FRE"><s0>Lactame</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="X" l="ENG"><s0>Lactam</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA"><s0>Lactamo</s0>
<s5>10</s5>
</fC03>
<fC03 i1="11" i2="X" l="FRE"><s0>In vitro</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="ENG"><s0>In vitro</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="SPA"><s0>In vitro</s0>
<s5>11</s5>
</fC03>
<fC03 i1="12" i2="X" l="FRE"><s0>Modèle moléculaire</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="X" l="ENG"><s0>Molecular model</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="X" l="SPA"><s0>Modelo molecular</s0>
<s5>12</s5>
</fC03>
<fC03 i1="13" i2="X" l="FRE"><s0>Complexe enzyme inhibiteur</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="ENG"><s0>Inhibitor enzyme complex</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="SPA"><s0>Complejo enzima inhibidor</s0>
<s5>13</s5>
</fC03>
<fC03 i1="14" i2="X" l="FRE"><s0>Aminoester</s0>
<s5>14</s5>
</fC03>
<fC03 i1="14" i2="X" l="ENG"><s0>Aminoester</s0>
<s5>14</s5>
</fC03>
<fC03 i1="14" i2="X" l="SPA"><s0>Aminoester</s0>
<s5>14</s5>
</fC03>
<fC03 i1="15" i2="X" l="FRE"><s0>Composé éthylénique</s0>
<s5>15</s5>
</fC03>
<fC03 i1="15" i2="X" l="ENG"><s0>Ethylenic compound</s0>
<s5>15</s5>
</fC03>
<fC03 i1="15" i2="X" l="SPA"><s0>Compuesto etilénico</s0>
<s5>15</s5>
</fC03>
<fC03 i1="16" i2="X" l="FRE"><s0>Liaison hydrogène</s0>
<s5>16</s5>
</fC03>
<fC03 i1="16" i2="X" l="ENG"><s0>Hydrogen bond</s0>
<s5>16</s5>
</fC03>
<fC03 i1="16" i2="X" l="SPA"><s0>Enlace hidrógeno</s0>
<s5>16</s5>
</fC03>
<fC03 i1="17" i2="X" l="FRE"><s0>Inhibiteur enzyme</s0>
<s5>32</s5>
</fC03>
<fC03 i1="17" i2="X" l="ENG"><s0>Enzyme inhibitor</s0>
<s5>32</s5>
</fC03>
<fC03 i1="17" i2="X" l="SPA"><s0>Inhibidor enzima</s0>
<s5>32</s5>
</fC03>
<fC03 i1="18" i2="X" l="FRE"><s0>Peptidases</s0>
<s2>FE</s2>
<s5>33</s5>
</fC03>
<fC03 i1="18" i2="X" l="ENG"><s0>Peptidases</s0>
<s2>FE</s2>
<s5>33</s5>
</fC03>
<fC03 i1="18" i2="X" l="SPA"><s0>Peptidases</s0>
<s2>FE</s2>
<s5>33</s5>
</fC03>
<fC03 i1="19" i2="X" l="FRE"><s0>Modélisation</s0>
<s5>35</s5>
</fC03>
<fC03 i1="19" i2="X" l="ENG"><s0>Modeling</s0>
<s5>35</s5>
</fC03>
<fC03 i1="19" i2="X" l="SPA"><s0>Modelización</s0>
<s5>35</s5>
</fC03>
<fC03 i1="20" i2="X" l="FRE"><s0>Diffraction RX</s0>
<s5>36</s5>
</fC03>
<fC03 i1="20" i2="X" l="ENG"><s0>X ray diffraction</s0>
<s5>36</s5>
</fC03>
<fC03 i1="20" i2="X" l="SPA"><s0>Difracción RX</s0>
<s5>36</s5>
</fC03>
<fC03 i1="21" i2="X" l="FRE"><s0>Structure moléculaire</s0>
<s5>37</s5>
</fC03>
<fC03 i1="21" i2="X" l="ENG"><s0>Molecular structure</s0>
<s5>37</s5>
</fC03>
<fC03 i1="21" i2="X" l="SPA"><s0>Estructura molecular</s0>
<s5>37</s5>
</fC03>
<fC03 i1="22" i2="X" l="FRE"><s0>Pent-2-énoïque acide dérivé</s0>
<s2>NK</s2>
<s4>INC</s4>
<s5>76</s5>
</fC03>
<fC03 i1="23" i2="X" l="FRE"><s0>Pyrrolidin-2-one dérivé</s0>
<s2>NK</s2>
<s4>INC</s4>
<s5>77</s5>
</fC03>
<fC03 i1="24" i2="X" l="FRE"><s0>Hex-4-énoïque acide dérivé</s0>
<s2>NK</s2>
<s4>INC</s4>
<s5>78</s5>
</fC03>
<fC03 i1="25" i2="X" l="FRE"><s0>Sérine dérivé</s0>
<s2>NK</s2>
<s4>INC</s4>
<s5>79</s5>
</fC03>
<fC07 i1="01" i2="X" l="FRE"><s0>Coronavirus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="01" i2="X" l="ENG"><s0>Coronavirus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="01" i2="X" l="SPA"><s0>Coronavirus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="02" i2="X" l="FRE"><s0>Coronaviridae</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="02" i2="X" l="ENG"><s0>Coronaviridae</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="02" i2="X" l="SPA"><s0>Coronaviridae</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="03" i2="X" l="FRE"><s0>Nidovirales</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="03" i2="X" l="ENG"><s0>Nidovirales</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="03" i2="X" l="SPA"><s0>Nidovirales</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="04" i2="X" l="FRE"><s0>Virus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="04" i2="X" l="ENG"><s0>Virus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="04" i2="X" l="SPA"><s0>Virus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="05" i2="X" l="FRE"><s0>Hydrolases</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="05" i2="X" l="ENG"><s0>Hydrolases</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="05" i2="X" l="SPA"><s0>Hydrolases</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="06" i2="X" l="FRE"><s0>Enzyme</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="06" i2="X" l="ENG"><s0>Enzyme</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="06" i2="X" l="SPA"><s0>Enzima</s0>
<s2>FE</s2>
</fC07>
<fN21><s1>056</s1>
</fN21>
</pA>
</standard>
<server><NO>PASCAL 08-0100536 INIST</NO>
<ET>Structure-based design, synthesis, and biological evaluation of peptidomimetic SARS-CoV 3CLpro inhibitors</ET>
<AU>GHOSH (Arun K.); KAI XI; GRUM-TOKARS (Valerie); XIAOMING XU; RATIA (Kiira); WENTAO FU; HOUSER (Katherine V.); BAKER (Susan C.); JOHNSON (Michael E.); MESECAR (Andrew D.)</AU>
<AF>Departments of Chemistry and Medicinal Chemistry, Purdue University/West Lafayette, IN 47907/Etats-Unis (1 aut., 2 aut., 4 aut.); Center for Pharmaceutical Biotechnology and Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 900 S/Ashland, IL 60607/Etats-Unis (3 aut., 5 aut., 6 aut., 9 aut., 10 aut.); Department of Microbiology and Immunology, Loyola University of Chicago, Stritch School of Medicine/Maywood, IL/Etats-Unis (7 aut., 8 aut.)</AF>
<DT>Publication en série; Niveau analytique</DT>
<SO>Bioorganic & medicinal chemistry letters : (Print); ISSN 0960-894X; Royaume-Uni; Da. 2007; Vol. 17; No. 21; Pp. 5876-5880; Bibl. 20 ref.</SO>
<LA>Anglais</LA>
<EA>-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.</EA>
<CC>002B02S05</CC>
<FD>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</FD>
<FG>Coronavirus; Coronaviridae; Nidovirales; Virus; Hydrolases; Enzyme</FG>
<ED>Structure activity relation; Chemical synthesis; Antiviral; Peptidomimetic compound; Severe acute respiratory syndrome virus; Protease inhibitor; Crystalline structure; Non peptide compound; Aliphatic compound; Lactam; In vitro; Molecular model; Inhibitor enzyme complex; Aminoester; Ethylenic compound; Hydrogen bond; Enzyme inhibitor; Peptidases; Modeling; X ray diffraction; Molecular structure</ED>
<EG>Coronavirus; Coronaviridae; Nidovirales; Virus; Hydrolases; Enzyme</EG>
<SD>Relación estructura actividad; Síntesis química; Antiviral; Compuesto peptidomimético; Severe acute respiratory syndrome virus; Inhibidor proteasa; Estructura cristalina; Compuesto no péptido; Compuesto alifático; Lactamo; In vitro; Modelo molecular; Complejo enzima inhibidor; Aminoester; Compuesto etilénico; Enlace hidrógeno; Inhibidor enzima; Peptidases; Modelización; Difracción RX; Estructura molecular</SD>
<LO>INIST-22446.354000143466890260</LO>
<ID>08-0100536</ID>
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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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