Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation
Identifieur interne : 000072 ( PascalFrancis/Checkpoint ); précédent : 000071; suivant : 000073Virtual 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.
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.
Affiliations:
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Pascal:11-0474387Le document en format XML
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<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>
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<keywords scheme="Pascal" xml:lang="fr"><term>Criblage virtuel</term>
<term>Inhibition compétitive</term>
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<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>
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<term>Prédiction</term>
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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>
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<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>
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<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>
</inist>
<affiliations><list><country><li>Corée du Sud</li>
<li>France</li>
</country>
<region><li>Auvergne (région administrative)</li>
<li>Auvergne-Rhône-Alpes</li>
</region>
<settlement><li>Aubière</li>
</settlement>
</list>
<tree><country name="Corée du Sud"><noRegion><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>
</noRegion>
<name sortKey="Hwang, Soonwook" sort="Hwang, Soonwook" uniqKey="Hwang S" first="Soonwook" last="Hwang">Soonwook Hwang</name>
<name sortKey="Joon Haeng Rhee" sort="Joon Haeng Rhee" uniqKey="Joon Haeng Rhee" last="Joon Haeng Rhee">JOON HAENG RHEE</name>
<name sortKey="Kim, Doman" sort="Kim, Doman" uniqKey="Kim D" first="Doman" last="Kim">Doman Kim</name>
<name sortKey="Lee, Se Hoon" sort="Lee, Se Hoon" uniqKey="Lee S" first="Se-Hoon" last="Lee">Se-Hoon Lee</name>
<name sortKey="Ryu, Hwa Ja" sort="Ryu, Hwa Ja" uniqKey="Ryu H" first="Hwa-Ja" last="Ryu">Hwa-Ja Ryu</name>
</country>
<country name="France"><region name="Auvergne-Rhône-Alpes"><name sortKey="Breton, Vincent" sort="Breton, Vincent" uniqKey="Breton V" first="Vincent" last="Breton">Vincent Breton</name>
</region>
</country>
</tree>
</affiliations>
</record>
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