Pharmacophore-driven identification of PPAR[gamma] agonists from natural sources
In a search for more effective and safe anti-diabetic compounds, we developed a pharmacophore model based on partial agonists of PPARγ. The model was used for the virtual screening of the Chinese Natural Product Database (CNPD), a library of plant-derived natural products primarily used in folk medi...
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| Veröffentlicht in: | Journal of computer-aided molecular design 2011-02, Vol.25 (2), p.107 |
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| container_title | Journal of computer-aided molecular design |
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| creator | Petersen, Rasmus K Christensen, Kathrine B Assimopoulou, Andreana N Fretté, Xavier Papageorgiou, Vassilios P Kristiansen, Karsten Kouskoumvekaki, Irene |
| description | In a search for more effective and safe anti-diabetic compounds, we developed a pharmacophore model based on partial agonists of PPARγ. The model was used for the virtual screening of the Chinese Natural Product Database (CNPD), a library of plant-derived natural products primarily used in folk medicine. From the resulting hits, we selected methyl oleanonate, a compound found, among others, in Pistacia lentiscus var. Chia oleoresin (Chios mastic gum). The acid of methyl oleanonate, oleanonic acid, was identified as a PPARγ agonist through bioassay-guided chromatographic fractionations of Chios mastic gum fractions, whereas some other sub-fractions exhibited also biological activity towards PPARγ. The results from the present work are two-fold: on the one hand we demonstrate that the pharmacophore model we developed is able to select novel ligand scaffolds that act as PPARγ agonists; while at the same time it manifests that natural products are highly relevant for use in virtual screening-based drug discovery.[PUBLICATION ABSTRACT] |
| doi_str_mv | 10.1007/s10822-010-9398-5 |
| format | Article |
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| language | eng |
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| subjects | Bioassays Chinese medicine Herbal medicine Molecular biology Pharmacology |
| title | Pharmacophore-driven identification of PPAR[gamma] agonists from natural sources |
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