Birgit WaltenbergerDaniela SchusterSompol ParamapojnWandee GritsanapanGerhard WolberJudith M. RollingerHermann StuppnerUniversity of InnsbruckInte:Ligand GmbHMahidol University2018-05-032018-05-032011-01-15Phytomedicine. Vol.18, No.2-3 (2011), 119-133094471132-s2.0-78650721695https://repository.li.mahidol.ac.th/handle/20.500.14594/11606Prasaplai 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.Mahidol UniversityBiochemistry, Genetics and Molecular BiologyMedicinePharmacology, Toxicology and PharmaceuticsArticleSCOPUS10.1016/j.phymed.2010.08.002