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dc.contributor.authorDas, Anindyaen_US
dc.contributor.authorAdak, Avijit K.en_US
dc.contributor.authorPonnapalli, Kalyankumaren_US
dc.contributor.authorLin, Chien-Hungen_US
dc.contributor.authorHsu, Kai-Chengen_US
dc.contributor.authorYang, Jinn-Moonen_US
dc.contributor.authorHsu, Tsu-Anen_US
dc.contributor.authorLin, Chun-Chengen_US
dc.date.accessioned2017-04-21T06:56:48Z-
dc.date.available2017-04-21T06:56:48Z-
dc.date.issued2016-11-10en_US
dc.identifier.issn0223-5234en_US
dc.identifier.urihttp://dx.doi.org/10.1016/j.ejmech.2016.07.064en_US
dc.identifier.urihttp://hdl.handle.net/11536/132604-
dc.description.abstractThe design of potent metabolically stable neuraminidase (NA) inhibitors represents an attractive approach for treating influenza virus infection. In this study, we describe the exploitation of the 150-cavity in the active site of group 1 NA for the design, synthesis, and in vitro evaluation of new triazole-containing N-acyl derivatives related to Zanamivir. Inhibition studies with influenza virus NAs of group 1 (H1N1) and group 2 (H3N2) revealed that several of them are good inhibitors, with IC50 values in the low nanomolar (2.3 nM-31 nM) range. Substituents that form stable van der Waals interaction with the 150-cavity residues play crucial roles in NA inhibition as demonstrated by the potency of 6a (H1N1 IC50 = 23 nM, and H3N2 IC50 = 2.9 nM). Docking studies indicated that the cyclohexane-substituted triazole ring extended toward the hydrophobic region in the active site of group 1 NA in open form. The high potency observed for inhibitor 6a may be attributable to the highly favorable hydrophobic interactions in this region. (C) 2016 Elsevier Masson SAS. All rights reserved.en_US
dc.language.isoen_USen_US
dc.subjectInfluenzaen_US
dc.subjectNeuraminidase inhibitorsen_US
dc.subjectZanamiviren_US
dc.subjectTriazoleen_US
dc.titleDesign and synthesis of 1,2,3-triazole-containing N-acyl zanamivir analogs as potent neuraminidase inhibitorsen_US
dc.identifier.doi10.1016/j.ejmech.2016.07.064en_US
dc.identifier.journalEUROPEAN JOURNAL OF MEDICINAL CHEMISTRYen_US
dc.citation.volume123en_US
dc.citation.spage397en_US
dc.citation.epage406en_US
dc.contributor.department生物資訊及系統生物研究所zh_TW
dc.contributor.departmentInstitude of Bioinformatics and Systems Biologyen_US
dc.identifier.wosnumberWOS:000385319000032en_US
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