Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 21, Issue 19, Pages 5964-5970Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2011.07.071
Keywords
3D QSAR; Docking; Flavone derivatives; Neuraminidase; Inhibitor
Categories
Funding
- Beijing Natural Science Foundation [7103172]
- Institute of Materia Medica, CAMS [2007ZD01]
- National Great Science and Technology Projects [2008ZX09401-004,, 2009ZX09301-003-2-1,, 2009ZX09302-003,, 2009ZX09501-021]
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Although several flavonoids have been reported to exert inhibitory effects on influenza H1N1 neuraminidase (NA), little is known about the structure-activity relationship and binding mode. Three dimensional QSAR (quantitative structure-activity relationship) and molecular docking approaches were applied to explore the structural requisites of flavone derivatives for NA inhibitory activity. A meaningful QSAR model with R(2) of 0.5968, Q(2) of 0.6457, and Pearson-R value of 0.8679, was constructed. From the QSAR model, it could be seen how 6-OH, 3'-OH, 4'-OH, and 8-position substituent affect the NA inhibitory activity. Molecular docking study between the most active compound and NA suggested that hydrogen bonds, hydrophobic and electrostatic interactions were closely related to NA inhibitory activity, 5-OH and 7-OH may be essential for this activity. The results provide a set of useful guidelines for the rational design of novel NA inhibitors. (C) 2011 Elsevier Ltd. All rights reserved.
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