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Title: Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine
Authors: Birgit Waltenberger
Daniela Schuster
Sompol Paramapojn
Wandee Gritsanapan
Gerhard Wolber
Judith M. Rollinger
Hermann Stuppner
University of Innsbruck
Inte:Ligand GmbH
Mahidol University
Keywords: Biochemistry, Genetics and Molecular Biology;Medicine;Pharmacology, Toxicology and Pharmaceutics
Issue Date: 15-Jan-2011
Citation: Phytomedicine. Vol.18, No.2-3 (2011), 119-133
Abstract: 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. © 2010 Elsevier GmbH.
ISSN: 09447113
Appears in Collections:Scopus 2011-2015

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