Journal
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
Volume 52, Issue -, Pages 33-43Publisher
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2012.03.002
Keywords
Anti-HCV agents; NS5B polymerase; Flavonoids; Ligand-based pharmacophore; Virtual screening
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Funding
- National Drug Innovative Program [2009ZX09301-011]
- National Natural Science Foundation of China [20902013, 30973641]
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Common feature based pharmacophore and structure-based docking approaches have been employed in the identification of novel anti-HCV candidates from our in-house database. A total of 31 hits identified in silico were screened in vitro assay. 20 Compounds demonstrated anti-HCV activities (EC50 < 50 mu M), including two naturally occurring flavones apigenin (21) and luteolin (22) with low micromole EC50 values and three compounds (23, 24 and 25) of novel scaffolds with moderate potencies. In addition, pharmacophore refinement was also conducted based on the current knowledge of flavone-derived anti-HCV candidates and the results of combined in silico and in vitro assays. (C) 2012 Elsevier Masson SAS. All rights reserved.
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