Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation
Identifieur interne : 000087 ( PascalFrancis/Corpus ); précédent : 000086; suivant : 000088Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation
Auteurs : Thi Thanh Hanh Nguyen ; Hwa-Ja Ryu ; Se-Hoon Lee ; Soonwook Hwang ; Vincent Breton ; JOON HAENG RHEE ; Doman KimSource :
- Bioorganic & medicinal chemistry letters : (Print) [ 0960-894X ] ; 2011.
Descripteurs français
- Pascal (Inist)
- Criblage virtuel, Inhibition compétitive, Antiviral, Cysteine endopeptidases, Inhibiteur enzyme, In vitro, Complexe enzyme inhibiteur, Spectrométrie fluorescence, Transfert énergie résonnant, Modèle moléculaire, Modélisation, Prédiction, Relation structure activité, Algorithme recherche, Algorithme génétique, Virus syndrome respiratoire aigu sévère, Dérivé du furane, Déhydroaminoacide, Carboxamide, Amine tertiaire, Composé nitro, Mode liaison, Bioinformatique, 2-Furyl-β-déshydroalaninamide(N-[2-(diméthylamino)propyl]-5-[2-nitrophényl]-Nα-p-toluoyl).
English descriptors
- KwdEn :
- Antiviral, Binding mode, Bioinformatics, Carboxamide, Competitive inhibition, Cysteine endopeptidases, Dehydroaminoacid, Enzyme inhibitor, Fluorescence spectrometry, Furan derivatives, Genetic algorithm, In vitro, Inhibitor enzyme complex, Modeling, Molecular model, Nitro compound, Prediction, Resonant energy transfer, Search algorithm, Severe acute respiratory syndrome virus, Structure activity relation, Tertiary amine, Virtual screening.
Abstract
The 3C-like protease (3CLpro) of severe acute respiratory syndrome associated coronavirus (SARS-CoV) is vital for SARS-CoV replication and is a promising drug target. Structure based virtual screening of 308 307 chemical compounds was performed using the computation tool Autodock 3.0.5 on a WISDOM Production Environment. The top 1468 ranked compounds with free binding energy ranging from -14.0 to -17.09 kcal mol-1 were selected to check the hydrogen bond interaction with amino acid residues in the active site of 3CLpro. Fifty-three compounds from 35 main groups were tested in an in vitro assay for inhibition of 3CLpro expressed by Escherichia coli. Seven of the 53 compounds were selected; their IC50 ranged from 38.57 ± 2.41 to 101.38 ± 3.27 μM. Two strong 3CLpro inhibitors were further identified as competitive inhibitors of 3CLpro with Ki values of 9.11 ± 1.6 and 9.93 ± 0.44 μM. Hydrophobic and hydrogen bond interactions of compound with amino acid residues in the active site of 3CLpro were also identified.
Notice en format standard (ISO 2709)
Pour connaître la documentation sur le format Inist Standard.
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Format Inist (serveur)
| NO : | PASCAL 11-0474387 INIST |
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| ET : | Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation |
| AU : | NGUYEN (Thi Thanh Hanh); RYU (Hwa-Ja); LEE (Se-Hoon); HWANG (Soonwook); BRETON (Vincent); JOON HAENG RHEE; KIM (Doman) |
| AF : | School of Biological Sciences and Technology, Chonnam National University/Gwangju/Corée, République de (1 aut., 7 aut.); School of Biological Sciences and Technology and The Research Institute for Catalysis, Chonnam National University/Corée, République de (2 aut.); Korea Institute of Science and Technology Information/Daejeon/Corée, République de (3 aut., 4 aut.); LPC Clermont-Ferrand, Campus des Cézeaux/63177 Aubière/France (5 aut.); Chonnam National University Medical School and Clinical Vaccine RD Institute/Hwa-Sun/Corée, République de (6 aut.) |
| DT : | Publication en série; Niveau analytique |
| SO : | Bioorganic & medicinal chemistry letters : (Print); ISSN 0960-894X; Pays-Bas; Da. 2011; Vol. 21; No. 10; Pp. 3088-3091 |
| LA : | Anglais |
| EA : | The 3C-like protease (3CLpro) of severe acute respiratory syndrome associated coronavirus (SARS-CoV) is vital for SARS-CoV replication and is a promising drug target. Structure based virtual screening of 308 307 chemical compounds was performed using the computation tool Autodock 3.0.5 on a WISDOM Production Environment. The top 1468 ranked compounds with free binding energy ranging from -14.0 to -17.09 kcal mol-1 were selected to check the hydrogen bond interaction with amino acid residues in the active site of 3CLpro. Fifty-three compounds from 35 main groups were tested in an in vitro assay for inhibition of 3CLpro expressed by Escherichia coli. Seven of the 53 compounds were selected; their IC50 ranged from 38.57 ± 2.41 to 101.38 ± 3.27 μM. Two strong 3CLpro inhibitors were further identified as competitive inhibitors of 3CLpro with Ki values of 9.11 ± 1.6 and 9.93 ± 0.44 μM. Hydrophobic and hydrogen bond interactions of compound with amino acid residues in the active site of 3CLpro were also identified. |
| CC : | 002B02S05 |
| FD : | Criblage virtuel; Inhibition compétitive; Antiviral; Cysteine endopeptidases; Inhibiteur enzyme; In vitro; Complexe enzyme inhibiteur; Spectrométrie fluorescence; Transfert énergie résonnant; Modèle moléculaire; Modélisation; Prédiction; Relation structure activité; Algorithme recherche; Algorithme génétique; Virus syndrome respiratoire aigu sévère; Dérivé du furane; Déhydroaminoacide; Carboxamide; Amine tertiaire; Composé nitro; Mode liaison; Bioinformatique; 2-Furyl-β-déshydroalaninamide(N-[2-(diméthylamin o)propyl]-5-[2-nitrophényl]-Nα-p-toluoyl) |
| FG : | Peptidases; Hydrolases; Enzyme; Coronavirus; Coronaviridae; Nidovirales; Virus |
| ED : | Virtual screening; Competitive inhibition; Antiviral; Cysteine endopeptidases; Enzyme inhibitor; In vitro; Inhibitor enzyme complex; Fluorescence spectrometry; Resonant energy transfer; Molecular model; Modeling; Prediction; Structure activity relation; Search algorithm; Genetic algorithm; Severe acute respiratory syndrome virus; Furan derivatives; Dehydroaminoacid; Carboxamide; Tertiary amine; Nitro compound; Binding mode; Bioinformatics |
| EG : | Peptidases; Hydrolases; Enzyme; Coronavirus; Coronaviridae; Nidovirales; Virus |
| SD : | Cribado virtual; Inhibición competitiva; Antiviral; Cysteine endopeptidases; Inhibidor enzima; In vitro; Complejo enzima inhibidor; Espectrometría fluorescencia; Transferencia energía resonante; Modelo molecular; Modelización; Predicción; Relación estructura actividad; Algoritmo búsqueda; Algoritmo genético; Severe acute respiratory syndrome virus; Furano derivado; Deshidroaminoácido; Carboxamida; Amina terciaria; Compuesto nitro; Modo de enlace; Bioinformática |
| LO : | INIST-22446.354000191554320630 |
| ID : | 11-0474387 |
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Pascal:11-0474387Le document en format XML
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and in vitro confirmation</title><author><name sortKey="Nguyen, Thi Thanh Hanh" sort="Nguyen, Thi Thanh Hanh" uniqKey="Nguyen T" first="Thi Thanh Hanh" last="Nguyen">Thi Thanh Hanh Nguyen</name><affiliation><inist:fA14 i1="01"><s1>School of Biological Sciences and Technology, Chonnam National University</s1><s2>Gwangju</s2><s3>KOR</s3><sZ>1 aut.</sZ><sZ>7 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Ryu, Hwa Ja" sort="Ryu, Hwa Ja" uniqKey="Ryu H" first="Hwa-Ja" last="Ryu">Hwa-Ja Ryu</name><affiliation><inist:fA14 i1="02"><s1>School of Biological Sciences and Technology and The Research Institute for Catalysis, Chonnam National University</s1><s3>KOR</s3><sZ>2 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Lee, Se Hoon" sort="Lee, Se Hoon" uniqKey="Lee S" first="Se-Hoon" last="Lee">Se-Hoon Lee</name><affiliation><inist:fA14 i1="03"><s1>Korea Institute of Science and Technology Information</s1><s2>Daejeon</s2><s3>KOR</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Hwang, Soonwook" sort="Hwang, Soonwook" uniqKey="Hwang S" first="Soonwook" last="Hwang">Soonwook Hwang</name><affiliation><inist:fA14 i1="03"><s1>Korea Institute of Science and Technology Information</s1><s2>Daejeon</s2><s3>KOR</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Breton, Vincent" sort="Breton, Vincent" uniqKey="Breton V" first="Vincent" last="Breton">Vincent Breton</name><affiliation><inist:fA14 i1="04"><s1>LPC Clermont-Ferrand, Campus des Cézeaux</s1><s2>63177 Aubière</s2><s3>FRA</s3><sZ>5 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Joon Haeng Rhee" sort="Joon Haeng Rhee" uniqKey="Joon Haeng Rhee" last="Joon Haeng Rhee">JOON HAENG RHEE</name><affiliation><inist:fA14 i1="05"><s1>Chonnam National University Medical School and Clinical Vaccine RD Institute</s1><s2>Hwa-Sun</s2><s3>KOR</s3><sZ>6 aut.</sZ></inist:fA14></affiliation></author><author><name sortKey="Kim, Doman" sort="Kim, Doman" uniqKey="Kim D" first="Doman" last="Kim">Doman Kim</name><affiliation><inist:fA14 i1="01"><s1>School of Biological Sciences and Technology, Chonnam National University</s1><s2>Gwangju</s2><s3>KOR</s3><sZ>1 aut.</sZ><sZ>7 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="2011">2011</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>Antiviral</term><term>Binding mode</term><term>Bioinformatics</term><term>Carboxamide</term><term>Competitive inhibition</term><term>Cysteine endopeptidases</term><term>Dehydroaminoacid</term><term>Enzyme inhibitor</term><term>Fluorescence spectrometry</term><term>Furan derivatives</term><term>Genetic algorithm</term><term>In vitro</term><term>Inhibitor enzyme complex</term><term>Modeling</term><term>Molecular model</term><term>Nitro compound</term><term>Prediction</term><term>Resonant energy transfer</term><term>Search algorithm</term><term>Severe acute respiratory syndrome virus</term><term>Structure activity relation</term><term>Tertiary amine</term><term>Virtual screening</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Criblage virtuel</term><term>Inhibition compétitive</term><term>Antiviral</term><term>Cysteine endopeptidases</term><term>Inhibiteur enzyme</term><term>In vitro</term><term>Complexe enzyme inhibiteur</term><term>Spectrométrie fluorescence</term><term>Transfert énergie résonnant</term><term>Modèle moléculaire</term><term>Modélisation</term><term>Prédiction</term><term>Relation structure activité</term><term>Algorithme recherche</term><term>Algorithme génétique</term><term>Virus syndrome respiratoire aigu sévère</term><term>Dérivé du furane</term><term>Déhydroaminoacide</term><term>Carboxamide</term><term>Amine tertiaire</term><term>Composé nitro</term><term>Mode liaison</term><term>Bioinformatique</term><term>2-Furyl-β-déshydroalaninamide(N-[2-(diméthylamino)propyl]-5-[2-nitrophényl]-Nα-p-toluoyl)</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The 3C-like protease (3CL<sup>pro</sup>) of severe acute respiratory syndrome associated coronavirus (SARS-CoV) is vital for SARS-CoV replication and is a promising drug target. Structure based virtual screening of 308 307 chemical compounds was performed using the computation tool Autodock 3.0.5 on a WISDOM Production Environment. The top 1468 ranked compounds with free binding energy ranging from -14.0 to -17.09 kcal mol<sup>-1</sup> were selected to check the hydrogen bond interaction with amino acid residues in the active site of 3CL<sup>pro</sup>. Fifty-three compounds from 35 main groups were tested in an in vitro assay for inhibition of 3CL<sup>pro</sup> expressed by Escherichia coli. Seven of the 53 compounds were selected; their IC<sub>50</sub> ranged from 38.57 ± 2.41 to 101.38 ± 3.27 μM. Two strong 3CL<sup>pro</sup> inhibitors were further identified as competitive inhibitors of 3CL<sup>pro</sup> with K<sub>i</sub> values of 9.11 ± 1.6 and 9.93 ± 0.44 μM. Hydrophobic and hydrogen bond interactions of compound with amino acid residues in the active site of 3CL<sup>pro</sup> were also identified.</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>21</s2></fA05><fA06><s2>10</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation</s1></fA08><fA11 i1="01" i2="1"><s1>NGUYEN (Thi Thanh Hanh)</s1></fA11><fA11 i1="02" i2="1"><s1>RYU (Hwa-Ja)</s1></fA11><fA11 i1="03" i2="1"><s1>LEE (Se-Hoon)</s1></fA11><fA11 i1="04" i2="1"><s1>HWANG (Soonwook)</s1></fA11><fA11 i1="05" i2="1"><s1>BRETON (Vincent)</s1></fA11><fA11 i1="06" i2="1"><s1>JOON HAENG RHEE</s1></fA11><fA11 i1="07" i2="1"><s1>KIM (Doman)</s1></fA11><fA14 i1="01"><s1>School of Biological Sciences and Technology, Chonnam National University</s1><s2>Gwangju</s2><s3>KOR</s3><sZ>1 aut.</sZ><sZ>7 aut.</sZ></fA14><fA14 i1="02"><s1>School of Biological Sciences and Technology and The Research Institute for Catalysis, Chonnam National University</s1><s3>KOR</s3><sZ>2 aut.</sZ></fA14><fA14 i1="03"><s1>Korea Institute of Science and Technology Information</s1><s2>Daejeon</s2><s3>KOR</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></fA14><fA14 i1="04"><s1>LPC Clermont-Ferrand, Campus des Cézeaux</s1><s2>63177 Aubière</s2><s3>FRA</s3><sZ>5 aut.</sZ></fA14><fA14 i1="05"><s1>Chonnam National University Medical School and Clinical Vaccine RD Institute</s1><s2>Hwa-Sun</s2><s3>KOR</s3><sZ>6 aut.</sZ></fA14><fA20><s1>3088-3091</s1></fA20><fA21><s1>2011</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>22446</s2><s5>354000191554320630</s5></fA43><fA44><s0>0000</s0><s1>© 2011 INIST-CNRS. All rights reserved.</s1></fA44><fA47 i1="01" i2="1"><s0>11-0474387</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>NLD</s0></fA66><fA99><s0>1/4 p. ref. et notes</s0></fA99><fC01 i1="01" l="ENG"><s0>The 3C-like protease (3CL<sup>pro</sup>) of severe acute respiratory syndrome associated coronavirus (SARS-CoV) is vital for SARS-CoV replication and is a promising drug target. Structure based virtual screening of 308 307 chemical compounds was performed using the computation tool Autodock 3.0.5 on a WISDOM Production Environment. The top 1468 ranked compounds with free binding energy ranging from -14.0 to -17.09 kcal mol<sup>-1</sup> were selected to check the hydrogen bond interaction with amino acid residues in the active site of 3CL<sup>pro</sup>. Fifty-three compounds from 35 main groups were tested in an in vitro assay for inhibition of 3CL<sup>pro</sup> expressed by Escherichia coli. Seven of the 53 compounds were selected; their IC<sub>50</sub> ranged from 38.57 ± 2.41 to 101.38 ± 3.27 μM. Two strong 3CL<sup>pro</sup> inhibitors were further identified as competitive inhibitors of 3CL<sup>pro</sup> with K<sub>i</sub> values of 9.11 ± 1.6 and 9.93 ± 0.44 μM. Hydrophobic and hydrogen bond interactions of compound with amino acid residues in the active site of 3CL<sup>pro</sup> were also identified.</s0></fC01><fC02 i1="01" i2="X"><s0>002B02S05</s0></fC02><fC03 i1="01" i2="X" l="FRE"><s0>Criblage virtuel</s0><s5>01</s5></fC03><fC03 i1="01" i2="X" l="ENG"><s0>Virtual screening</s0><s5>01</s5></fC03><fC03 i1="01" i2="X" l="SPA"><s0>Cribado virtual</s0><s5>01</s5></fC03><fC03 i1="02" i2="X" l="FRE"><s0>Inhibition compétitive</s0><s5>02</s5></fC03><fC03 i1="02" i2="X" l="ENG"><s0>Competitive inhibition</s0><s5>02</s5></fC03><fC03 i1="02" i2="X" l="SPA"><s0>Inhibición competitiva</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>Cysteine endopeptidases</s0><s2>FE</s2><s5>04</s5></fC03><fC03 i1="04" i2="X" l="ENG"><s0>Cysteine endopeptidases</s0><s2>FE</s2><s5>04</s5></fC03><fC03 i1="04" i2="X" l="SPA"><s0>Cysteine endopeptidases</s0><s2>FE</s2><s5>04</s5></fC03><fC03 i1="05" i2="X" l="FRE"><s0>Inhibiteur enzyme</s0><s5>05</s5></fC03><fC03 i1="05" i2="X" l="ENG"><s0>Enzyme inhibitor</s0><s5>05</s5></fC03><fC03 i1="05" i2="X" l="SPA"><s0>Inhibidor enzima</s0><s5>05</s5></fC03><fC03 i1="06" i2="X" l="FRE"><s0>In vitro</s0><s5>06</s5></fC03><fC03 i1="06" i2="X" l="ENG"><s0>In vitro</s0><s5>06</s5></fC03><fC03 i1="06" i2="X" l="SPA"><s0>In vitro</s0><s5>06</s5></fC03><fC03 i1="07" i2="X" l="FRE"><s0>Complexe enzyme inhibiteur</s0><s5>07</s5></fC03><fC03 i1="07" i2="X" l="ENG"><s0>Inhibitor enzyme complex</s0><s5>07</s5></fC03><fC03 i1="07" i2="X" l="SPA"><s0>Complejo enzima inhibidor</s0><s5>07</s5></fC03><fC03 i1="08" i2="X" l="FRE"><s0>Spectrométrie fluorescence</s0><s5>08</s5></fC03><fC03 i1="08" i2="X" l="ENG"><s0>Fluorescence spectrometry</s0><s5>08</s5></fC03><fC03 i1="08" i2="X" l="SPA"><s0>Espectrometría fluorescencia</s0><s5>08</s5></fC03><fC03 i1="09" i2="X" l="FRE"><s0>Transfert énergie résonnant</s0><s5>09</s5></fC03><fC03 i1="09" i2="X" l="ENG"><s0>Resonant energy transfer</s0><s5>09</s5></fC03><fC03 i1="09" i2="X" l="SPA"><s0>Transferencia energía resonante</s0><s5>09</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Modèle moléculaire</s0><s5>10</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Molecular model</s0><s5>10</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Modelo molecular</s0><s5>10</s5></fC03><fC03 i1="11" i2="X" l="FRE"><s0>Modélisation</s0><s5>11</s5></fC03><fC03 i1="11" i2="X" l="ENG"><s0>Modeling</s0><s5>11</s5></fC03><fC03 i1="11" i2="X" l="SPA"><s0>Modelización</s0><s5>11</s5></fC03><fC03 i1="12" i2="X" l="FRE"><s0>Prédiction</s0><s5>12</s5></fC03><fC03 i1="12" i2="X" l="ENG"><s0>Prediction</s0><s5>12</s5></fC03><fC03 i1="12" i2="X" l="SPA"><s0>Predicción</s0><s5>12</s5></fC03><fC03 i1="13" i2="X" l="FRE"><s0>Relation structure activité</s0><s5>13</s5></fC03><fC03 i1="13" i2="X" l="ENG"><s0>Structure activity relation</s0><s5>13</s5></fC03><fC03 i1="13" i2="X" l="SPA"><s0>Relación estructura actividad</s0><s5>13</s5></fC03><fC03 i1="14" i2="X" l="FRE"><s0>Algorithme recherche</s0><s5>14</s5></fC03><fC03 i1="14" i2="X" l="ENG"><s0>Search algorithm</s0><s5>14</s5></fC03><fC03 i1="14" i2="X" l="SPA"><s0>Algoritmo búsqueda</s0><s5>14</s5></fC03><fC03 i1="15" i2="X" l="FRE"><s0>Algorithme génétique</s0><s5>15</s5></fC03><fC03 i1="15" i2="X" l="ENG"><s0>Genetic algorithm</s0><s5>15</s5></fC03><fC03 i1="15" i2="X" l="SPA"><s0>Algoritmo genético</s0><s5>15</s5></fC03><fC03 i1="16" i2="X" l="FRE"><s0>Virus syndrome respiratoire aigu sévère</s0><s2>NW</s2><s5>16</s5></fC03><fC03 i1="16" i2="X" l="ENG"><s0>Severe acute respiratory syndrome virus</s0><s2>NW</s2><s5>16</s5></fC03><fC03 i1="16" i2="X" l="SPA"><s0>Severe acute respiratory syndrome virus</s0><s2>NW</s2><s5>16</s5></fC03><fC03 i1="17" i2="X" l="FRE"><s0>Dérivé du furane</s0><s5>17</s5></fC03><fC03 i1="17" i2="X" l="ENG"><s0>Furan derivatives</s0><s5>17</s5></fC03><fC03 i1="17" i2="X" l="SPA"><s0>Furano derivado</s0><s5>17</s5></fC03><fC03 i1="18" i2="X" l="FRE"><s0>Déhydroaminoacide</s0><s5>18</s5></fC03><fC03 i1="18" i2="X" l="ENG"><s0>Dehydroaminoacid</s0><s5>18</s5></fC03><fC03 i1="18" i2="X" l="SPA"><s0>Deshidroaminoácido</s0><s5>18</s5></fC03><fC03 i1="19" i2="X" l="FRE"><s0>Carboxamide</s0><s5>19</s5></fC03><fC03 i1="19" i2="X" l="ENG"><s0>Carboxamide</s0><s5>19</s5></fC03><fC03 i1="19" i2="X" l="SPA"><s0>Carboxamida</s0><s5>19</s5></fC03><fC03 i1="20" i2="X" l="FRE"><s0>Amine tertiaire</s0><s5>20</s5></fC03><fC03 i1="20" i2="X" l="ENG"><s0>Tertiary amine</s0><s5>20</s5></fC03><fC03 i1="20" i2="X" l="SPA"><s0>Amina terciaria</s0><s5>20</s5></fC03><fC03 i1="21" i2="X" l="FRE"><s0>Composé nitro</s0><s2>FX</s2><s5>21</s5></fC03><fC03 i1="21" i2="X" l="ENG"><s0>Nitro compound</s0><s2>FX</s2><s5>21</s5></fC03><fC03 i1="21" i2="X" l="SPA"><s0>Compuesto nitro</s0><s2>FX</s2><s5>21</s5></fC03><fC03 i1="22" i2="X" l="FRE"><s0>Mode liaison</s0><s5>22</s5></fC03><fC03 i1="22" i2="X" l="ENG"><s0>Binding mode</s0><s5>22</s5></fC03><fC03 i1="22" i2="X" l="SPA"><s0>Modo de enlace</s0><s5>22</s5></fC03><fC03 i1="23" i2="X" l="FRE"><s0>Bioinformatique</s0><s5>32</s5></fC03><fC03 i1="23" i2="X" l="ENG"><s0>Bioinformatics</s0><s5>32</s5></fC03><fC03 i1="23" i2="X" l="SPA"><s0>Bioinformática</s0><s5>32</s5></fC03><fC03 i1="24" i2="X" l="FRE"><s0>2-Furyl-β-déshydroalaninamide(N-[2-(diméthylamino)propyl]-5-[2-nitrophényl]-Nα-p-toluoyl)</s0><s2>NK</s2><s2>FR</s2><s4>INC</s4><s5>76</s5></fC03><fC07 i1="01" i2="X" l="FRE"><s0>Peptidases</s0><s2>FE</s2></fC07><fC07 i1="01" i2="X" l="ENG"><s0>Peptidases</s0><s2>FE</s2></fC07><fC07 i1="01" i2="X" l="SPA"><s0>Peptidases</s0><s2>FE</s2></fC07><fC07 i1="02" i2="X" l="FRE"><s0>Hydrolases</s0><s2>FE</s2></fC07><fC07 i1="02" i2="X" l="ENG"><s0>Hydrolases</s0><s2>FE</s2></fC07><fC07 i1="02" i2="X" l="SPA"><s0>Hydrolases</s0><s2>FE</s2></fC07><fC07 i1="03" i2="X" l="FRE"><s0>Enzyme</s0><s2>FE</s2></fC07><fC07 i1="03" i2="X" l="ENG"><s0>Enzyme</s0><s2>FE</s2></fC07><fC07 i1="03" i2="X" l="SPA"><s0>Enzima</s0><s2>FE</s2></fC07><fC07 i1="04" i2="X" l="FRE"><s0>Coronavirus</s0><s2>NW</s2></fC07><fC07 i1="04" i2="X" l="ENG"><s0>Coronavirus</s0><s2>NW</s2></fC07><fC07 i1="04" i2="X" l="SPA"><s0>Coronavirus</s0><s2>NW</s2></fC07><fC07 i1="05" i2="X" l="FRE"><s0>Coronaviridae</s0><s2>NW</s2></fC07><fC07 i1="05" i2="X" l="ENG"><s0>Coronaviridae</s0><s2>NW</s2></fC07><fC07 i1="05" i2="X" l="SPA"><s0>Coronaviridae</s0><s2>NW</s2></fC07><fC07 i1="06" i2="X" l="FRE"><s0>Nidovirales</s0><s2>NW</s2></fC07><fC07 i1="06" i2="X" l="ENG"><s0>Nidovirales</s0><s2>NW</s2></fC07><fC07 i1="06" i2="X" l="SPA"><s0>Nidovirales</s0><s2>NW</s2></fC07><fC07 i1="07" i2="X" l="FRE"><s0>Virus</s0><s2>NW</s2></fC07><fC07 i1="07" i2="X" l="ENG"><s0>Virus</s0><s2>NW</s2></fC07><fC07 i1="07" i2="X" l="SPA"><s0>Virus</s0><s2>NW</s2></fC07><fN21><s1>325</s1></fN21></pA></standard><server><NO>PASCAL 11-0474387 INIST</NO><ET>Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation</ET><AU>NGUYEN (Thi Thanh Hanh); RYU (Hwa-Ja); LEE (Se-Hoon); HWANG (Soonwook); BRETON (Vincent); JOON HAENG RHEE; KIM (Doman)</AU><AF>School of Biological Sciences and Technology, Chonnam National University/Gwangju/Corée, République de (1 aut., 7 aut.); School of Biological Sciences and Technology and The Research Institute for Catalysis, Chonnam National University/Corée, République de (2 aut.); Korea Institute of Science and Technology Information/Daejeon/Corée, République de (3 aut., 4 aut.); LPC Clermont-Ferrand, Campus des Cézeaux/63177 Aubière/France (5 aut.); Chonnam National University Medical School and Clinical Vaccine RD Institute/Hwa-Sun/Corée, République de (6 aut.)</AF><DT>Publication en série; Niveau analytique</DT><SO>Bioorganic & medicinal chemistry letters : (Print); ISSN 0960-894X; Pays-Bas; Da. 2011; Vol. 21; No. 10; Pp. 3088-3091</SO><LA>Anglais</LA><EA>The 3C-like protease (3CL<sup>pro</sup>) of severe acute respiratory syndrome associated coronavirus (SARS-CoV) is vital for SARS-CoV replication and is a promising drug target. Structure based virtual screening of 308 307 chemical compounds was performed using the computation tool Autodock 3.0.5 on a WISDOM Production Environment. The top 1468 ranked compounds with free binding energy ranging from -14.0 to -17.09 kcal mol<sup>-1</sup> were selected to check the hydrogen bond interaction with amino acid residues in the active site of 3CL<sup>pro</sup>. Fifty-three compounds from 35 main groups were tested in an in vitro assay for inhibition of 3CL<sup>pro</sup> expressed by Escherichia coli. Seven of the 53 compounds were selected; their IC<sub>50</sub> ranged from 38.57 ± 2.41 to 101.38 ± 3.27 μM. Two strong 3CL<sup>pro</sup> inhibitors were further identified as competitive inhibitors of 3CL<sup>pro</sup> with K<sub>i</sub> values of 9.11 ± 1.6 and 9.93 ± 0.44 μM. Hydrophobic and hydrogen bond interactions of compound with amino acid residues in the active site of 3CL<sup>pro</sup> were also identified.</EA><CC>002B02S05</CC><FD>Criblage virtuel; Inhibition compétitive; Antiviral; Cysteine endopeptidases; Inhibiteur enzyme; In vitro; Complexe enzyme inhibiteur; Spectrométrie fluorescence; Transfert énergie résonnant; Modèle moléculaire; Modélisation; Prédiction; Relation structure activité; Algorithme recherche; Algorithme génétique; Virus syndrome respiratoire aigu sévère; Dérivé du furane; Déhydroaminoacide; Carboxamide; Amine tertiaire; Composé nitro; Mode liaison; Bioinformatique; 2-Furyl-β-déshydroalaninamide(N-[2-(diméthylamin o)propyl]-5-[2-nitrophényl]-Nα-p-toluoyl)</FD><FG>Peptidases; Hydrolases; Enzyme; Coronavirus; Coronaviridae; Nidovirales; Virus</FG><ED>Virtual screening; Competitive inhibition; Antiviral; Cysteine endopeptidases; Enzyme inhibitor; In vitro; Inhibitor enzyme complex; Fluorescence spectrometry; Resonant energy transfer; Molecular model; Modeling; Prediction; Structure activity relation; Search algorithm; Genetic algorithm; Severe acute respiratory syndrome virus; Furan derivatives; Dehydroaminoacid; Carboxamide; Tertiary amine; Nitro compound; Binding mode; Bioinformatics</ED><EG>Peptidases; Hydrolases; Enzyme; Coronavirus; Coronaviridae; Nidovirales; Virus</EG><SD>Cribado virtual; Inhibición competitiva; Antiviral; Cysteine endopeptidases; Inhibidor enzima; In vitro; Complejo enzima inhibidor; Espectrometría fluorescencia; Transferencia energía resonante; Modelo molecular; Modelización; Predicción; Relación estructura actividad; Algoritmo búsqueda; Algoritmo genético; Severe acute respiratory syndrome virus; Furano derivado; Deshidroaminoácido; Carboxamida; Amina terciaria; Compuesto nitro; Modo de enlace; Bioinformática</SD><LO>INIST-22446.354000191554320630</LO><ID>11-0474387</ID></server></inist></record>Pour manipuler ce document sous Unix (Dilib)
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