SrasV1, Main, Exploration, bibRecord, 004421

Progress in computational approach to drug development against SARS

Identifieur interne : 004421 ( Main/Exploration ); précédent : 004420; suivant : 004422

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:

Links toward previous steps (curation, corpus...)

to stream PascalFrancis, to step Corpus: 000399
to stream PascalFrancis, to step Curation: 000590
to stream PascalFrancis, to step Checkpoint: 000441
to stream Main, to step Merge: 004642
to stream Main, to step Curation: 004421

Le document en format XML

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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Antiviral</term>
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<term>Detection</term>
<term>Drug</term>
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<term>Octapeptide</term>
<term>Substrat</term>
<term>Mécanisme action</term>
<term>Modèle moléculaire</term>
<term>Prédiction</term>
<term>Composé peptidomimétique</term>
<term>Isoxazole dérivé</term>
<term>Fluor Composé organique</term>
<term>Pyrrolidine dérivé</term>
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<term>Activité biologique</term>
<term>Antiviral</term>
<term>Peptide</term>
<term>Modélisation</term>
<term>Syndrome respiratoire aigu sévère</term>
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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>
</front>
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Progress in computational approach to drug development against SARS

Progress in computational approach to drug development against SARS

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri