SrasV1, Main, Curation, bibRecord, 002351

Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation

Identifieur interne : 002351 ( Main/Curation ); précédent : 002350; suivant : 002352

Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation

Auteurs : Thi Thanh Hanh Nguyen [Corée du Sud] ; Hwa-Ja Ryu [Corée du Sud] ; Se-Hoon Lee [Corée du Sud] ; Soonwook Hwang [Corée du Sud] ; Vincent Breton [France] ; JOON HAENG RHEE [Corée du Sud] ; Doman Kim [Corée du Sud]

Source :

Bioorganic & medicinal chemistry letters : (Print) [ 0960-894X ] ; 2011.

RBID : Pascal:11-0474387

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 (3CL^pro) 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 3CL^pro. Fifty-three compounds from 35 main groups were tested in an in vitro assay for inhibition of 3CL^pro 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 3CL^pro inhibitors were further identified as competitive inhibitors of 3CL^pro with K_i 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^pro were also identified.

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Le document en format XML

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<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>
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<country>Corée du Sud</country>
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<author><name sortKey="Ryu, Hwa Ja" sort="Ryu, Hwa Ja" uniqKey="Ryu H" first="Hwa-Ja" last="Ryu">Hwa-Ja Ryu</name>
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<author><name sortKey="Lee, Se Hoon" sort="Lee, Se Hoon" uniqKey="Lee S" first="Se-Hoon" last="Lee">Se-Hoon Lee</name>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors 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>
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<country>Corée du Sud</country>
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<author><name sortKey="Lee, Se Hoon" sort="Lee, Se Hoon" uniqKey="Lee S" first="Se-Hoon" last="Lee">Se-Hoon Lee</name>
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<author><name sortKey="Hwang, Soonwook" sort="Hwang, Soonwook" uniqKey="Hwang S" first="Soonwook" last="Hwang">Soonwook Hwang</name>
<affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Korea Institute of Science and Technology Information</s1>
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<placeName><region type="region" nuts="2">Auvergne-Rhône-Alpes</region>
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<author><name sortKey="Joon Haeng Rhee" sort="Joon Haeng Rhee" uniqKey="Joon Haeng Rhee" last="Joon Haeng Rhee">JOON HAENG RHEE</name>
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</author>
<author><name sortKey="Kim, Doman" sort="Kim, Doman" uniqKey="Kim D" first="Doman" last="Kim">Doman Kim</name>
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<s3>KOR</s3>
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</affiliation>
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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>
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<seriesStmt><title level="j" type="main">Bioorganic & medicinal chemistry letters : (Print)</title>
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<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>
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<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>
</record>

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Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation

Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation

Source :

Descripteurs français

English descriptors

Abstract

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Links to Exploration step

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