Publication: Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine
Issued Date
2011-01-15
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ISSN
09447113
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2-s2.0-78650721695
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Mahidol University
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SCOPUS
Bibliographic Citation
Phytomedicine. Vol.18, No.2-3 (2011), 119-133
Suggested Citation
Birgit Waltenberger, Daniela Schuster, Sompol Paramapojn, Wandee Gritsanapan, Gerhard Wolber, Judith M. Rollinger, Hermann Stuppner Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine. Phytomedicine. Vol.18, No.2-3 (2011), 119-133. doi:10.1016/j.phymed.2010.08.002 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/11606
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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
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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.