Molecular research on a hypotensive herb formula and PPARα activation
Surflex-dock method was explored to study interactions between Qingxuanjiangya decoction (QXJYD in abbreviation, a famous hypotensive herb formula from Traditional Chinese Medicine prescription) and Peroxisome proliferators activated receptor-alpha (PPARα) for detecting its pharmacological effects a...
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| Autores principales: | , , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2011
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/8346 http://www.latamjpharm.org/resumenes/30/8/LAJOP_30_8_1_24.pdf |
| Aporte de: |
| Sumario: | Surflex-dock method was explored to study interactions between Qingxuanjiangya decoction (QXJYD in abbreviation, a famous hypotensive herb formula from Traditional Chinese Medicine prescription) and Peroxisome proliferators activated receptor-alpha (PPARα) for detecting its pharmacological effects as well as to screen out PPARα agonists. First, 28 compounds with values of PPARα EC50 from reported were introduced as a test set to evaluate the docking accuracy according to the good validation between experimental values and surflex-dock scores (correlation coefficient R = 0.866, RMSD = 1.169 Å, similarity = 0.804). And then, 739 molecules from QXJYD were docked to PPARα by the validated way. The result showed 200 compounds from QXJYD had activity with PPARα and discovered that a flavones compound (moralbanone, extracted from folium mori) with an excellent docking score might be considered as a guide to design a new scaffold of PPARα agonists in the further study. |
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