SrasV1, PascalFrancis, Checkpoint, bibRecord, 000441

Progress in computational approach to drug development against SARS

Identifieur interne : 000441 ( PascalFrancis/Checkpoint ); précédent : 000440; suivant : 000442

Progress in computational approach to drug development against SARS

Auteurs : Kuo-Chen Chou [États-Unis, République populaire de Chine] ; Dong-Qing Wei [États-Unis, République populaire de Chine] ; Qi-Shi Du [États-Unis, République populaire de Chine] ; Suzanne Sirois [États-Unis, Canada] ; Wei-Zhu Zhong [États-Unis]

Source :

Current medicinal chemistry [ 0929-8673 ] ; 2006.

RBID : Pascal:07-0150682

Descripteurs français

Pascal (Inist)
- Recherche développement, Médicament, Coronavirus, Peptidases, Site fixation, Octapeptide, Substrat, Mécanisme action, Modèle moléculaire, Prédiction, Composé peptidomimétique, Isoxazole dérivé, Fluor Composé organique, Pyrrolidine dérivé, Composé éthylénique, Carboxamide, Détection, Activité biologique, Antiviral, Peptide, Modélisation, Syndrome respiratoire aigu sévère, Pent-2-énoïque acide dérivé, Heptanamide dérivé, Criblage virtuel.
Wicri :
- topic : Médicament.

English descriptors

KwdEn :
- Antiviral, Binding site, Biological activity, Carboxamide, Coronavirus, Detection, Drug, Ethylenic compound, Fluorine Organic compounds, Isoxazole derivatives, Mechanism of action, Modeling, Molecular model, Octapeptide, Peptidases, Peptides, Peptidomimetic compound, Prediction, Pyrrolidine derivatives, Research and development, Substrate, Virtual screening.

Abstract

Since the outbreak of SARS (severe acute respiratory syndrome) in November 2002 in Southern China's Guangdong Province, considerable progress has been made in the development of drugs for SARS therapy. The present mini review is focused on the area of computer-aided drug discovery, i.e., the advances achieved mainly from the approaches of structural bioinformatics, pharmacophore modeling, molecular docking, peptide-cleavage site prediction, and other computational means. It is highlighted that the compounds C₂₈H₃₄O₄N₇Cl, C₂₁H₃₆O₅N₆ and C₂₁H₃₆O₅N₆ (Wei et al., Amino Acids, 2006, 31: 73-80), as well as KZ7088 (Chou etal. Biochem. Biophys. Res. Commun., 2003, 308: 148-151), a derivative of AG7088, might be the promising candidates for further investigation, and that the octapeptides ATLQAIAS and ATLQAENV, as well as AVLQSGFR, might be converted to effective inhibitors against the SARS enzyme. Meanwhile, how to modify these octapeptides based on the "distorted key" theory to make them become potent inhibitors is explicitly elucidated. Finally, a brief introduction is given for how to use computer-generated graphs to rapidly diagnose SARS coronavirus.

Affiliations:

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Le document en format XML

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<front><div type="abstract" xml:lang="en">Since the outbreak of SARS (severe acute respiratory syndrome) in November 2002 in Southern China's Guangdong Province, considerable progress has been made in the development of drugs for SARS therapy. The present mini review is focused on the area of computer-aided drug discovery, i.e., the advances achieved mainly from the approaches of structural bioinformatics, pharmacophore modeling, molecular docking, peptide-cleavage site prediction, and other computational means. It is highlighted that the compounds C<sub>28</sub>
H<sub>34</sub>
O<sub>4</sub>
N<sub>7</sub>
Cl, C<sub>21</sub>
H<sub>36</sub>
O<sub>5</sub>
N<sub>6</sub>
 and C<sub>21</sub>
H<sub>36</sub>
O<sub>5</sub>
N<sub>6</sub>
 (Wei et al., Amino Acids, 2006, 31: 73-80), as well as KZ7088 (Chou etal. Biochem. Biophys. Res. Commun., 2003, 308: 148-151), a derivative of AG7088, might be the promising candidates for further investigation, and that the octapeptides ATLQAIAS and ATLQAENV, as well as AVLQSGFR, might be converted to effective inhibitors against the SARS enzyme. Meanwhile, how to modify these octapeptides based on the "distorted key" theory to make them become potent inhibitors is explicitly elucidated. Finally, a brief introduction is given for how to use computer-generated graphs to rapidly diagnose SARS coronavirus.</div>
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H<sub>34</sub>
O<sub>4</sub>
N<sub>7</sub>
Cl, C<sub>21</sub>
H<sub>36</sub>
O<sub>5</sub>
N<sub>6</sub>
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H<sub>36</sub>
O<sub>5</sub>
N<sub>6</sub>
 (Wei et al., Amino Acids, 2006, 31: 73-80), as well as KZ7088 (Chou etal. Biochem. Biophys. Res. Commun., 2003, 308: 148-151), a derivative of AG7088, might be the promising candidates for further investigation, and that the octapeptides ATLQAIAS and ATLQAENV, as well as AVLQSGFR, might be converted to effective inhibitors against the SARS enzyme. Meanwhile, how to modify these octapeptides based on the "distorted key" theory to make them become potent inhibitors is explicitly elucidated. Finally, a brief introduction is given for how to use computer-generated graphs to rapidly diagnose SARS coronavirus.</s0>
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<s2>NW</s2>
<s5>03</s5>
</fC03>
<fC03 i1="04" i2="X" l="FRE"><s0>Peptidases</s0>
<s2>FE</s2>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="ENG"><s0>Peptidases</s0>
<s2>FE</s2>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="SPA"><s0>Peptidases</s0>
<s2>FE</s2>
<s5>04</s5>
</fC03>
<fC03 i1="05" i2="X" l="FRE"><s0>Site fixation</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="ENG"><s0>Binding site</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="SPA"><s0>Sitio fijación</s0>
<s5>05</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Octapeptide</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Octapeptide</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Octapéptido</s0>
<s5>06</s5>
</fC03>
<fC03 i1="07" i2="X" l="FRE"><s0>Substrat</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="ENG"><s0>Substrate</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="SPA"><s0>Substrato</s0>
<s5>07</s5>
</fC03>
<fC03 i1="08" i2="X" l="FRE"><s0>Mécanisme action</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="ENG"><s0>Mechanism of action</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="SPA"><s0>Mecanismo acción</s0>
<s5>08</s5>
</fC03>
<fC03 i1="09" i2="X" l="FRE"><s0>Modèle moléculaire</s0>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="X" l="ENG"><s0>Molecular model</s0>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="X" l="SPA"><s0>Modelo molecular</s0>
<s5>09</s5>
</fC03>
<fC03 i1="10" i2="X" l="FRE"><s0>Prédiction</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="X" l="ENG"><s0>Prediction</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA"><s0>Predicción</s0>
<s5>10</s5>
</fC03>
<fC03 i1="11" i2="X" l="FRE"><s0>Composé peptidomimétique</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="ENG"><s0>Peptidomimetic compound</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="SPA"><s0>Compuesto peptidomimético</s0>
<s5>11</s5>
</fC03>
<fC03 i1="12" i2="X" l="FRE"><s0>Isoxazole dérivé</s0>
<s2>FR</s2>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="X" l="ENG"><s0>Isoxazole derivatives</s0>
<s2>FR</s2>
<s5>12</s5>
</fC03>
<fC03 i1="13" i2="X" l="FRE"><s0>Fluor Composé organique</s0>
<s2>NC</s2>
<s2>FX</s2>
<s2>NA</s2>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="ENG"><s0>Fluorine Organic compounds</s0>
<s2>NC</s2>
<s2>FX</s2>
<s2>NA</s2>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="SPA"><s0>Fluor Compuesto orgánico</s0>
<s2>NC</s2>
<s2>FX</s2>
<s2>NA</s2>
<s5>13</s5>
</fC03>
<fC03 i1="14" i2="X" l="FRE"><s0>Pyrrolidine dérivé</s0>
<s2>FR</s2>
<s5>14</s5>
</fC03>
<fC03 i1="14" i2="X" l="ENG"><s0>Pyrrolidine derivatives</s0>
<s2>FR</s2>
<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>Carboxamide</s0>
<s5>16</s5>
</fC03>
<fC03 i1="16" i2="X" l="ENG"><s0>Carboxamide</s0>
<s5>16</s5>
</fC03>
<fC03 i1="16" i2="X" l="SPA"><s0>Carboxamida</s0>
<s5>16</s5>
</fC03>
<fC03 i1="17" i2="X" l="FRE"><s0>Détection</s0>
<s5>17</s5>
</fC03>
<fC03 i1="17" i2="X" l="ENG"><s0>Detection</s0>
<s5>17</s5>
</fC03>
<fC03 i1="17" i2="X" l="SPA"><s0>Detección</s0>
<s5>17</s5>
</fC03>
<fC03 i1="18" i2="X" l="FRE"><s0>Activité biologique</s0>
<s5>18</s5>
</fC03>
<fC03 i1="18" i2="X" l="ENG"><s0>Biological activity</s0>
<s5>18</s5>
</fC03>
<fC03 i1="18" i2="X" l="SPA"><s0>Actividad biológica</s0>
<s5>18</s5>
</fC03>
<fC03 i1="19" i2="X" l="FRE"><s0>Antiviral</s0>
<s5>19</s5>
</fC03>
<fC03 i1="19" i2="X" l="ENG"><s0>Antiviral</s0>
<s5>19</s5>
</fC03>
<fC03 i1="19" i2="X" l="SPA"><s0>Antiviral</s0>
<s5>19</s5>
</fC03>
<fC03 i1="20" i2="X" l="FRE"><s0>Peptide</s0>
<s5>32</s5>
</fC03>
<fC03 i1="20" i2="X" l="ENG"><s0>Peptides</s0>
<s5>32</s5>
</fC03>
<fC03 i1="20" i2="X" l="SPA"><s0>Péptido</s0>
<s5>32</s5>
</fC03>
<fC03 i1="21" i2="X" l="FRE"><s0>Modélisation</s0>
<s5>33</s5>
</fC03>
<fC03 i1="21" i2="X" l="ENG"><s0>Modeling</s0>
<s5>33</s5>
</fC03>
<fC03 i1="21" i2="X" l="SPA"><s0>Modelización</s0>
<s5>33</s5>
</fC03>
<fC03 i1="22" i2="X" l="FRE"><s0>Syndrome respiratoire aigu sévère</s0>
<s4>INC</s4>
<s5>76</s5>
</fC03>
<fC03 i1="23" i2="X" l="FRE"><s0>Pent-2-énoïque acide dérivé</s0>
<s2>NK</s2>
<s4>INC</s4>
<s5>77</s5>
</fC03>
<fC03 i1="24" i2="X" l="FRE"><s0>Heptanamide dérivé</s0>
<s2>NK</s2>
<s4>INC</s4>
<s5>78</s5>
</fC03>
<fC03 i1="25" i2="X" l="FRE"><s0>Criblage virtuel</s0>
<s4>CD</s4>
<s5>96</s5>
</fC03>
<fC03 i1="25" i2="X" l="ENG"><s0>Virtual screening</s0>
<s4>CD</s4>
<s5>96</s5>
</fC03>
<fC03 i1="25" i2="X" l="SPA"><s0>Cribado virtual</s0>
<s4>CD</s4>
<s5>96</s5>
</fC03>
<fC07 i1="01" i2="X" l="FRE"><s0>Coronaviridae</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="01" i2="X" l="ENG"><s0>Coronaviridae</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="01" i2="X" l="SPA"><s0>Coronaviridae</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="02" i2="X" l="FRE"><s0>Nidovirales</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="02" i2="X" l="ENG"><s0>Nidovirales</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="02" i2="X" l="SPA"><s0>Nidovirales</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="03" i2="X" l="FRE"><s0>Virus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="03" i2="X" l="ENG"><s0>Virus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="03" i2="X" l="SPA"><s0>Virus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="04" i2="X" l="FRE"><s0>Hydrolases</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="04" i2="X" l="ENG"><s0>Hydrolases</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="04" i2="X" l="SPA"><s0>Hydrolases</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="05" i2="X" l="FRE"><s0>Enzyme</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="05" i2="X" l="ENG"><s0>Enzyme</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="05" i2="X" l="SPA"><s0>Enzima</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="06" i2="X" l="FRE"><s0>Appareil respiratoire pathologie</s0>
<s5>53</s5>
</fC07>
<fC07 i1="06" i2="X" l="ENG"><s0>Respiratory disease</s0>
<s5>53</s5>
</fC07>
<fC07 i1="06" i2="X" l="SPA"><s0>Aparato respiratorio patología</s0>
<s5>53</s5>
</fC07>
<fC07 i1="07" i2="X" l="FRE"><s0>Poumon pathologie</s0>
<s5>54</s5>
</fC07>
<fC07 i1="07" i2="X" l="ENG"><s0>Lung disease</s0>
<s5>54</s5>
</fC07>
<fC07 i1="07" i2="X" l="SPA"><s0>Pulmón patología</s0>
<s5>54</s5>
</fC07>
<fC07 i1="08" i2="X" l="FRE"><s0>Virose</s0>
<s5>55</s5>
</fC07>
<fC07 i1="08" i2="X" l="ENG"><s0>Viral disease</s0>
<s5>55</s5>
</fC07>
<fC07 i1="08" i2="X" l="SPA"><s0>Virosis</s0>
<s5>55</s5>
</fC07>
<fC07 i1="09" i2="X" l="FRE"><s0>Infection</s0>
</fC07>
<fC07 i1="09" i2="X" l="ENG"><s0>Infection</s0>
</fC07>
<fC07 i1="09" i2="X" l="SPA"><s0>Infección</s0>
</fC07>
<fN21><s1>099</s1>
</fN21>
</pA>
</standard>
</inist>
<affiliations><list><country><li>Canada</li>
<li>République populaire de Chine</li>
<li>États-Unis</li>
</country>
<region><li>Californie</li>
<li>Québec</li>
</region>
<settlement><li>Montréal</li>
<li>Tianjin</li>
</settlement>
<orgName><li>Université du Québec à Montréal</li>
</orgName>
</list>
<tree><country name="États-Unis"><region name="Californie"><name sortKey="Chou, Kuo Chen" sort="Chou, Kuo Chen" uniqKey="Chou K" first="Kuo-Chen" last="Chou">Kuo-Chen Chou</name>
</region>
<name sortKey="Du, Qi Shi" sort="Du, Qi Shi" uniqKey="Du Q" first="Qi-Shi" last="Du">Qi-Shi Du</name>
<name sortKey="Sirois, Suzanne" sort="Sirois, Suzanne" uniqKey="Sirois S" first="Suzanne" last="Sirois">Suzanne Sirois</name>
<name sortKey="Wei, Dong Qing" sort="Wei, Dong Qing" uniqKey="Wei D" first="Dong-Qing" last="Wei">Dong-Qing Wei</name>
<name sortKey="Zhong, Wei Zhu" sort="Zhong, Wei Zhu" uniqKey="Zhong W" first="Wei-Zhu" last="Zhong">Wei-Zhu Zhong</name>
</country>
<country name="République populaire de Chine"><noRegion><name sortKey="Chou, Kuo Chen" sort="Chou, Kuo Chen" uniqKey="Chou K" first="Kuo-Chen" last="Chou">Kuo-Chen Chou</name>
</noRegion>
<name sortKey="Du, Qi Shi" sort="Du, Qi Shi" uniqKey="Du Q" first="Qi-Shi" last="Du">Qi-Shi Du</name>
<name sortKey="Wei, Dong Qing" sort="Wei, Dong Qing" uniqKey="Wei D" first="Dong-Qing" last="Wei">Dong-Qing Wei</name>
</country>
<country name="Canada"><region name="Québec"><name sortKey="Sirois, Suzanne" sort="Sirois, Suzanne" uniqKey="Sirois S" first="Suzanne" last="Sirois">Suzanne Sirois</name>
</region>
</country>
</tree>
</affiliations>
</record>

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Progress in computational approach to drug development against SARS

Progress in computational approach to drug development against SARS

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Abstract

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