期刊
PHYTOMEDICINE
卷 18, 期 2-3, 页码 119-133出版社
ELSEVIER GMBH
DOI: 10.1016/j.phymed.2010.08.002
关键词
Prasaplai; Traditional medicine of Thailand; Natural products; Cyclooxygenase; Pharmacophore; Virtual screening
资金
- Austrian Science Fund (FWF) [S10703-B03]
- University of Innsbruck
- Thailand Research Fund [PHD/0202/2547]
Prasaplai is a medicinal plant mixture that is used in Thailand to treat primary dysmenorrhea, which is characterized by painful uterine contractility caused by a significant increase of prostaglandin release. Cyclooxygenase (COX) represents a key enzyme in the formation of prostaglandins. Former studies revealed that extracts of Prasaplai inhibit COX-1 and COX-2. In this study, a comprehensive literature survey for known constituents of Prasaplai was performed. A multiconformational 3D database was created comprising 683 molecules. Virtual parallel screening using six validated pharmacophore models for COX inhibitors was performed resulting in a hit list of 166 compounds. 46 Prasaplai components with already determined COX activity were used for the external validation of this set of COX pharmacophore models. 57% of these components were classified correctly by the pharmacophore models. These findings confirm that the virtual approach provides a helpful tool (i) to unravel which molecular compounds might be responsible for the COX-inhibitory activity of Prasaplai and (ii) for the fast identification of novel COX inhibitors. (C) 2010 Elsevier GmbH. All rights reserved.
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