tetano
Editor, Senior Moderator
Bioorg Med Chem Lett. 2011 Jul 26. [Epub ahead of print]
3D QSAR and docking study of flavone derivatives as potent inhibitors of influenza H1N1 virus neuraminidase.
Gao L, Zu M, Wu S, Liu AL, Du GH.
Source
Institute of Materia Medica, Chinese Academy of Medical Sciences, Peking Union Medical College, 1 Xian Nong Tan Street, Beijing 100050, China.
Abstract
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.
Copyright ? 2011 Elsevier Ltd. All rights reserved.
PMID:
21843936
[PubMed - as supplied by publisher]
http://www.ncbi.nlm.nih.gov/pubmed/21843936
3D QSAR and docking study of flavone derivatives as potent inhibitors of influenza H1N1 virus neuraminidase.
Gao L, Zu M, Wu S, Liu AL, Du GH.
Source
Institute of Materia Medica, Chinese Academy of Medical Sciences, Peking Union Medical College, 1 Xian Nong Tan Street, Beijing 100050, China.
Abstract
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.
Copyright ? 2011 Elsevier Ltd. All rights reserved.
PMID:
21843936
[PubMed - as supplied by publisher]
http://www.ncbi.nlm.nih.gov/pubmed/21843936