Molecular research on a hypotensive herb formula and PPARα activation

Abstract

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.