Molecular modeling studies of peptide drug candidates against SARS.
Identifieur interne : 001645 ( Ncbi/Merge ); précédent : 001644; suivant : 001646Molecular modeling studies of peptide drug candidates against SARS.
Auteurs : Rui Zhang [République populaire de Chine] ; Dong-Qing Wei ; Qi-Shi Du ; Kuo-Chen ChouSource :
- Medicinal chemistry (Shariqah (United Arab Emirates)) [ 1573-4064 ] ; 2006.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- 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:16948478Le document en format XML
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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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<term>Sites de fixation</term>
<term>Séquence d'acides aminés</term>
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<term>Modèles moléculaires</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>
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<Abstract><AbstractText>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.</AbstractText>
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