Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation
Identifieur interne : 000181 ( Hal/Corpus ); précédent : 000180; suivant : 000182Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation
Auteurs : H.-J. Ryu ; S.-H. Lee ; S. Hwang ; Vincent Breton ; J. H. Rhee ; D. KimSource :
- Bioorganic and Medicinal Chemistry Letters [ 0960-894X ] ; 2011.
English descriptors
- mix :
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 muM. 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 muM. Hydrophobic and hydrogen bond interactions of compound with amino acid residues in the active site of 3CLpro were also identified.
Url:
DOI: 10.1016/j.bmcl.2011.03.034
Links to Exploration step
Hal:in2p3-00586373Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation</title>
<author><name sortKey="Ryu, H J" sort="Ryu, H J" uniqKey="Ryu H" first="H.-J." last="Ryu">H.-J. Ryu</name>
</author>
<author><name sortKey="Lee, S H" sort="Lee, S H" uniqKey="Lee S" first="S.-H." last="Lee">S.-H. Lee</name>
</author>
<author><name sortKey="Hwang, S" sort="Hwang, S" uniqKey="Hwang S" first="S." last="Hwang">S. Hwang</name>
</author>
<author><name sortKey="Breton, Vincent" sort="Breton, Vincent" uniqKey="Breton V" first="Vincent" last="Breton">Vincent Breton</name>
<affiliation><hal:affiliation type="laboratory" xml:id="struct-131" status="OLD"> <orgName>Laboratoire de Physique Corpusculaire - Clermont-Ferrand</orgName>
<orgName type="acronym">LPC</orgName>
<date type="end">2016-12-31</date>
<desc> <address> <addrLine>Campus des Cézeaux / 24 avenue des Landais / BP 80026 / 63171 Aubière Cedex</addrLine>
<country key="FR"></country>
</address>
<ref type="url">http://clrwww.in2p3.fr/</ref>
</desc>
<listRelation> <relation active="#struct-205618" type="direct"></relation>
<relation active="#struct-300046" type="direct"></relation>
<relation name="UMR6533" active="#struct-441569" type="direct"></relation>
</listRelation>
<tutelles><tutelle active="#struct-205618" type="direct"><org type="institution" xml:id="struct-205618" status="OLD"> <orgName>Université Blaise Pascal - Clermont-Ferrand 2</orgName>
<orgName type="acronym">UBP</orgName>
<date type="end">2016-12-31</date>
<desc> <address> <addrLine>34, avenue Carnot - BP 185 / 63006 Clermont-Ferrand cedex</addrLine>
<country key="FR"></country>
</address>
<ref type="url">http://www.univ-bpclermont.fr/</ref>
</desc>
</org>
</tutelle>
<tutelle active="#struct-300046" type="direct"><org type="institution" xml:id="struct-300046" status="VALID"> <orgName>Institut National de Physique Nucléaire et de Physique des Particules du CNRS</orgName>
<orgName type="acronym">IN2P3</orgName>
<desc> <address> <country key="FR"></country>
</address>
</desc>
</org>
</tutelle>
<tutelle name="UMR6533" active="#struct-441569" type="direct"><org type="institution" xml:id="struct-441569" status="VALID"> <idno type="IdRef">02636817X</idno>
<idno type="ISNI">0000000122597504</idno>
<orgName>Centre National de la Recherche Scientifique</orgName>
<orgName type="acronym">CNRS</orgName>
<date type="start">1939-10-19</date>
<desc> <address> <country key="FR"></country>
</address>
<ref type="url">http://www.cnrs.fr/</ref>
</desc>
</org>
</tutelle>
</tutelles>
</hal:affiliation>
</affiliation>
</author>
<author><name sortKey="H Rhee, J" sort="H Rhee, J" uniqKey="H Rhee J" first="J." last="H. Rhee">J. H. Rhee</name>
</author>
<author><name sortKey="Kim, D" sort="Kim, D" uniqKey="Kim D" first="D." last="Kim">D. Kim</name>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">HAL</idno>
<idno type="RBID">Hal:in2p3-00586373</idno>
<idno type="halId">in2p3-00586373</idno>
<idno type="halUri">http://hal.in2p3.fr/in2p3-00586373</idno>
<idno type="url">http://hal.in2p3.fr/in2p3-00586373</idno>
<idno type="doi">10.1016/j.bmcl.2011.03.034</idno>
<date when="2011">2011</date>
<idno type="wicri:Area/Hal/Corpus">000181</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en">Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation</title>
<author><name sortKey="Ryu, H J" sort="Ryu, H J" uniqKey="Ryu H" first="H.-J." last="Ryu">H.-J. Ryu</name>
</author>
<author><name sortKey="Lee, S H" sort="Lee, S H" uniqKey="Lee S" first="S.-H." last="Lee">S.-H. Lee</name>
</author>
<author><name sortKey="Hwang, S" sort="Hwang, S" uniqKey="Hwang S" first="S." last="Hwang">S. Hwang</name>
</author>
<author><name sortKey="Breton, Vincent" sort="Breton, Vincent" uniqKey="Breton V" first="Vincent" last="Breton">Vincent Breton</name>
<affiliation><hal:affiliation type="laboratory" xml:id="struct-131" status="OLD"> <orgName>Laboratoire de Physique Corpusculaire - Clermont-Ferrand</orgName>
<orgName type="acronym">LPC</orgName>
<date type="end">2016-12-31</date>
<desc> <address> <addrLine>Campus des Cézeaux / 24 avenue des Landais / BP 80026 / 63171 Aubière Cedex</addrLine>
<country key="FR"></country>
</address>
<ref type="url">http://clrwww.in2p3.fr/</ref>
</desc>
<listRelation> <relation active="#struct-205618" type="direct"></relation>
<relation active="#struct-300046" type="direct"></relation>
<relation name="UMR6533" active="#struct-441569" type="direct"></relation>
</listRelation>
<tutelles><tutelle active="#struct-205618" type="direct"><org type="institution" xml:id="struct-205618" status="OLD"> <orgName>Université Blaise Pascal - Clermont-Ferrand 2</orgName>
<orgName type="acronym">UBP</orgName>
<date type="end">2016-12-31</date>
<desc> <address> <addrLine>34, avenue Carnot - BP 185 / 63006 Clermont-Ferrand cedex</addrLine>
<country key="FR"></country>
</address>
<ref type="url">http://www.univ-bpclermont.fr/</ref>
</desc>
</org>
</tutelle>
<tutelle active="#struct-300046" type="direct"><org type="institution" xml:id="struct-300046" status="VALID"> <orgName>Institut National de Physique Nucléaire et de Physique des Particules du CNRS</orgName>
<orgName type="acronym">IN2P3</orgName>
<desc> <address> <country key="FR"></country>
</address>
</desc>
</org>
</tutelle>
<tutelle name="UMR6533" active="#struct-441569" type="direct"><org type="institution" xml:id="struct-441569" status="VALID"> <idno type="IdRef">02636817X</idno>
<idno type="ISNI">0000000122597504</idno>
<orgName>Centre National de la Recherche Scientifique</orgName>
<orgName type="acronym">CNRS</orgName>
<date type="start">1939-10-19</date>
<desc> <address> <country key="FR"></country>
</address>
<ref type="url">http://www.cnrs.fr/</ref>
</desc>
</org>
</tutelle>
</tutelles>
</hal:affiliation>
</affiliation>
</author>
<author><name sortKey="H Rhee, J" sort="H Rhee, J" uniqKey="H Rhee J" first="J." last="H. Rhee">J. H. Rhee</name>
</author>
<author><name sortKey="Kim, D" sort="Kim, D" uniqKey="Kim D" first="D." last="Kim">D. Kim</name>
</author>
</analytic>
<idno type="DOI">10.1016/j.bmcl.2011.03.034</idno>
<series><title level="j">Bioorganic and Medicinal Chemistry Letters</title>
<idno type="ISSN">0960-894X</idno>
<imprint><date type="datePub">2011</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass><keywords scheme="mix" xml:lang="en"><term>3CL Protease</term>
<term>Autodock</term>
<term>Coronavirus</term>
<term>FRET-based assays</term>
<term>Grid</term>
<term>SARS</term>
<term>Severe acute respiratory syndrome</term>
<term>Virtual screening</term>
</keywords>
</textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en"> <p>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 muM. 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 muM. Hydrophobic and hydrogen bond interactions of compound with amino acid residues in the active site of 3CLpro were also identified.</p>
</div>
</front>
</TEI>
<hal api="V3"> <titleStmt> <title xml:lang="en">Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation</title>
<author role="aut"> <persName> <forename type="first">H.-J.</forename>
<surname>Ryu</surname>
</persName>
<idno type="halauthorid">600868</idno>
</author>
<author role="aut"> <persName> <forename type="first">S.-H.</forename>
<surname>Lee</surname>
</persName>
<idno type="halauthorid">330194</idno>
</author>
<author role="aut"> <persName> <forename type="first">S.</forename>
<surname>Hwang</surname>
</persName>
<idno type="halauthorid">368664</idno>
</author>
<author role="aut"> <persName> <forename type="first">Vincent</forename>
<surname>BRETON</surname>
</persName>
<email type="md5">0890a07ccca1f25da4d2e106a1218fdd</email>
<email type="domain">clermont.in2p3.fr</email>
<idno type="halauthorid">679433</idno>
<affiliation ref="#struct-131"></affiliation>
</author>
<author role="aut"> <persName> <forename type="first">J.</forename>
<surname>H. Rhee</surname>
</persName>
<idno type="halauthorid">600869</idno>
</author>
<author role="aut"> <persName> <forename type="first">D.</forename>
<surname>Kim</surname>
</persName>
<idno type="halauthorid">4444</idno>
</author>
<editor role="depositor"> <persName> <forename>Jeanine</forename>
<surname>Pellet</surname>
</persName>
<email type="md5">9926eb8764b85ae8c6f8674017dfa55f</email>
<email type="domain">clermont.in2p3.fr</email>
</editor>
</titleStmt>
<editionStmt> <edition n="v1" type="current"> <date type="whenSubmitted">2011-04-15 16:12:29</date>
<date type="whenModified">2018-01-11 06:14:04</date>
<date type="whenReleased">2011-04-18 10:32:47</date>
<date type="whenProduced">2011</date>
<ref type="externalLink" target="https://doi.org/10.1016/j.bmcl.2011.03.034"></ref>
</edition>
<respStmt> <resp>contributor</resp>
<name key="101417"> <persName> <forename>Jeanine</forename>
<surname>Pellet</surname>
</persName>
<email type="md5">9926eb8764b85ae8c6f8674017dfa55f</email>
<email type="domain">clermont.in2p3.fr</email>
</name>
</respStmt>
</editionStmt>
<publicationStmt> <distributor>CCSD</distributor>
<idno type="halId">in2p3-00586373</idno>
<idno type="halUri">http://hal.in2p3.fr/in2p3-00586373</idno>
<idno type="halBibtex">ryu:in2p3-00586373</idno>
<idno type="halRefHtml">Bioorganic and Medicinal Chemistry Letters, Elsevier, 2011, 21, pp.3088-3091. ⟨10.1016/j.bmcl.2011.03.034⟩</idno>
<idno type="halRef">Bioorganic and Medicinal Chemistry Letters, Elsevier, 2011, 21, pp.3088-3091. ⟨10.1016/j.bmcl.2011.03.034⟩</idno>
</publicationStmt>
<seriesStmt> <idno type="stamp" n="IN2P3">Institut National de Physique Nucléaire et de Physique des Particules</idno>
<idno type="stamp" n="LPC-CLERMONT" corresp="PRES_CLERMONT">Laboratoire de Physique Corpusculaire de Clermont-Ferrand</idno>
<idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
<idno type="stamp" n="UNIV-BPCLERMONT" corresp="PRES_CLERMONT">Université Blaise Pascal - Clermont-Ferrand II</idno>
<idno type="stamp" n="FRANCE-GRILLES">France Grilles</idno>
<idno type="stamp" n="PRES_CLERMONT">Université de Clermont</idno>
</seriesStmt>
<notesStmt> <note type="audience" n="1">Not set</note>
<note type="popular" n="0">No</note>
<note type="peer" n="1">Yes</note>
</notesStmt>
<sourceDesc> <biblStruct> <analytic> <title xml:lang="en">Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation</title>
<author role="aut"> <persName> <forename type="first">H.-J.</forename>
<surname>Ryu</surname>
</persName>
<idno type="halauthorid">600868</idno>
</author>
<author role="aut"> <persName> <forename type="first">S.-H.</forename>
<surname>Lee</surname>
</persName>
<idno type="halauthorid">330194</idno>
</author>
<author role="aut"> <persName> <forename type="first">S.</forename>
<surname>Hwang</surname>
</persName>
<idno type="halauthorid">368664</idno>
</author>
<author role="aut"> <persName> <forename type="first">Vincent</forename>
<surname>BRETON</surname>
</persName>
<email type="md5">0890a07ccca1f25da4d2e106a1218fdd</email>
<email type="domain">clermont.in2p3.fr</email>
<idno type="halauthorid">679433</idno>
<affiliation ref="#struct-131"></affiliation>
</author>
<author role="aut"> <persName> <forename type="first">J.</forename>
<surname>H. Rhee</surname>
</persName>
<idno type="halauthorid">600869</idno>
</author>
<author role="aut"> <persName> <forename type="first">D.</forename>
<surname>Kim</surname>
</persName>
<idno type="halauthorid">4444</idno>
</author>
</analytic>
<monogr> <idno type="halJournalId" status="VALID">11202</idno>
<idno type="issn">0960-894X</idno>
<title level="j">Bioorganic and Medicinal Chemistry Letters</title>
<imprint> <publisher>Elsevier</publisher>
<biblScope unit="volume">21</biblScope>
<biblScope unit="pp">3088-3091</biblScope>
<date type="datePub">2011</date>
</imprint>
</monogr>
<idno type="doi">10.1016/j.bmcl.2011.03.034</idno>
</biblStruct>
</sourceDesc>
<profileDesc> <langUsage> <language ident="en">English</language>
</langUsage>
<textClass> <keywords scheme="author"> <term xml:lang="en">3CL Protease</term>
<term xml:lang="en">Severe acute respiratory syndrome</term>
<term xml:lang="en">SARS</term>
<term xml:lang="en">Coronavirus</term>
<term xml:lang="en">FRET-based assays</term>
<term xml:lang="en">Autodock</term>
<term xml:lang="en">Virtual screening</term>
<term xml:lang="en">Grid</term>
</keywords>
<classCode scheme="halDomain" n="info.info-bi">Computer Science [cs]/Bioinformatics [q-bio.QM]</classCode>
<classCode scheme="halDomain" n="sdv.bibs">Life Sciences [q-bio]/Quantitative Methods [q-bio.QM]</classCode>
<classCode scheme="halTypology" n="ART">Journal articles</classCode>
</textClass>
<abstract xml:lang="en"> <p>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 muM. 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 muM. Hydrophobic and hydrogen bond interactions of compound with amino acid residues in the active site of 3CLpro were also identified.</p>
</abstract>
</profileDesc>
</hal>
</record>
Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/SrasV1/Data/Hal/Corpus
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000181 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Hal/Corpus/biblio.hfd -nk 000181 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien |wiki= Sante |area= SrasV1 |flux= Hal |étape= Corpus |type= RBID |clé= Hal:in2p3-00586373 |texte= Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation }}
![]() | This area was generated with Dilib version V0.6.33. | ![]() |