SrasV1, Main, Merge, bibRecord, 003F95

Molecular modeling studies of peptide drug candidates against SARS.

Identifieur interne : 003F95 ( Main/Merge ); précédent : 003F94; suivant : 003F96

Molecular modeling studies of peptide drug candidates against SARS.

Auteurs : Rui Zhang [République populaire de Chine] ; Dong-Qing Wei ; Qi-Shi Du ; Kuo-Chen Chou

Source :

Medicinal chemistry (Shariqah (United Arab Emirates)) [ 1573-4064 ] ; 2006.

RBID : pubmed:16948478

Descripteurs français

KwdFr :
- Antiviraux (), Antiviraux (pharmacologie), Données de séquences moléculaires, Modèles moléculaires, Peptides (), Peptides (pharmacologie), Sites de fixation, Séquence d'acides aminés, Virus du SRAS ().
MESH :
- pharmacologie : Antiviraux, Peptides.
- Antiviraux, Données de séquences moléculaires, Modèles moléculaires, Peptides, Sites de fixation, Séquence d'acides aminés, Virus du SRAS.

English descriptors

KwdEn :
- Amino Acid Sequence, Antiviral Agents (chemistry), Antiviral Agents (pharmacology), Binding Sites, Models, Molecular, Molecular Sequence Data, Peptides (chemistry), Peptides (pharmacology), SARS Virus (drug effects).
MESH :
- chemical , chemistry : Antiviral Agents, Peptides.
- chemical , pharmacology : Antiviral Agents, Peptides.
- drug effects : SARS Virus.
- Amino Acid Sequence, Binding Sites, Models, Molecular, Molecular Sequence Data.

Abstract

Flexible alignment and docking studies were conducted for the three octapeptides, ATLQANEV, AVLQSGFR, and ATLQAIAS, that were cleavable by SARS-CoV Mpro. It has been observed that all pharmacophores of the three peptides overlap very well, and that ATLQANEV binds best with the receptor, followed by AVLQSGFR, and then ATLQAIAS. During the process of docking the octapeptides to the SARS enzyme, the residues of the catalytic dyad, i.e., His-41 and Cys-145 are actively involved in forming the hydrogen bonds, so is the center residue (Gln) of all the three octapeptides. The findings are fully consistent with experimental observations. The present studies suggest that the octapeptides ATLQANEV and ATLQAIAS, like AVLQSGFR, might also be the good starting points for designing potential drugs against SARS.

DOI: 10.2174/157340606776930736
PubMed: 16948478

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pubmed:16948478

Le document en format XML

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<author><name sortKey="Zhang, Rui" sort="Zhang, Rui" uniqKey="Zhang R" first="Rui" last="Zhang">Rui Zhang</name>
<affiliation wicri:level="1"><nlm:affiliation>Tianjin Institute of Bioinformatics and Drug Discoveries and Tianjin Normal University, China.</nlm:affiliation>
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<wicri:regionArea>Tianjin Institute of Bioinformatics and Drug Discoveries and Tianjin Normal University</wicri:regionArea>
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<author><name sortKey="Wei, Dong Qing" sort="Wei, Dong Qing" uniqKey="Wei D" first="Dong-Qing" last="Wei">Dong-Qing Wei</name>
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<author><name sortKey="Du, Qi Shi" sort="Du, Qi Shi" uniqKey="Du Q" first="Qi-Shi" last="Du">Qi-Shi Du</name>
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<author><name sortKey="Chou, Kuo Chen" sort="Chou, Kuo Chen" uniqKey="Chou K" first="Kuo-Chen" last="Chou">Kuo-Chen Chou</name>
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<affiliation wicri:level="1"><nlm:affiliation>Tianjin Institute of Bioinformatics and Drug Discoveries and Tianjin Normal University, China.</nlm:affiliation>
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<author><name sortKey="Wei, Dong Qing" sort="Wei, Dong Qing" uniqKey="Wei D" first="Dong-Qing" last="Wei">Dong-Qing Wei</name>
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<author><name sortKey="Du, Qi Shi" sort="Du, Qi Shi" uniqKey="Du Q" first="Qi-Shi" last="Du">Qi-Shi Du</name>
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<series><title level="j">Medicinal chemistry (Shariqah (United Arab Emirates))</title>
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<term>Binding Sites</term>
<term>Models, Molecular</term>
<term>Molecular Sequence Data</term>
<term>Peptides (chemistry)</term>
<term>Peptides (pharmacology)</term>
<term>SARS Virus (drug effects)</term>
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<term>Peptides ()</term>
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<term>Sites de fixation</term>
<term>Séquence d'acides aminés</term>
<term>Virus du SRAS ()</term>
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<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Antiviral Agents</term>
<term>Peptides</term>
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<keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Antiviral Agents</term>
<term>Peptides</term>
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<keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>SARS Virus</term>
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<keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Antiviraux</term>
<term>Peptides</term>
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<term>Binding Sites</term>
<term>Models, Molecular</term>
<term>Molecular Sequence Data</term>
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<term>Modèles moléculaires</term>
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<term>Sites de fixation</term>
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<front><div type="abstract" xml:lang="en">Flexible alignment and docking studies were conducted for the three octapeptides, ATLQANEV, AVLQSGFR, and ATLQAIAS, that were cleavable by SARS-CoV Mpro. It has been observed that all pharmacophores of the three peptides overlap very well, and that ATLQANEV binds best with the receptor, followed by AVLQSGFR, and then ATLQAIAS. During the process of docking the octapeptides to the SARS enzyme, the residues of the catalytic dyad, i.e., His-41 and Cys-145 are actively involved in forming the hydrogen bonds, so is the center residue (Gln) of all the three octapeptides. The findings are fully consistent with experimental observations. The present studies suggest that the octapeptides ATLQANEV and ATLQAIAS, like AVLQSGFR, might also be the good starting points for designing potential drugs against SARS.</div>
</front>
</TEI>
</record>

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Molecular modeling studies of peptide drug candidates against SARS.

Molecular modeling studies of peptide drug candidates against SARS.

Source :

Descripteurs français

English descriptors

Abstract

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

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri

Pour générer des pages wiki