title: Rapid discovery and identification of anti-inflammatory constituents from traditional Chinese medicine formula by activity index, LC-MS, and NMR.
abstract: The traditional activity-guided approach has the shortcoming of low accuracy and efficiency in discovering active compounds from TCM. In this work, an approach was developed by integrating activity index (AI), liquid chromatography - mass spectrometry (LC-MS), and nuclear magnetic resonance (NMR) to rapidly predict and identify the potential active constituents from TCM. This approach was used to discover and identify the anti-inflammatory constituents from a TCM formula, Gui-Zhi-Jia-Shao-Yao-Tang (GZJSYT). The AI results indicated that, among the 903 constituents detected in GZJSYT by LC-MS, 61 constituents with higher AI values were very likely to have anti-inflammatory activities. And eight potential active constituents of them were isolated and validated to have significant inhibitory effects against NO production on LPS-induced RAW 264.7 cell model. Among them, glycyrrhisoflavone (836), glisoflavanone (893) and isoangustone A (902) were reported to have anti-inflammatory effects for the first time. The proposed approach could be generally applicable for rapid and high efficient discovery of anti-inflammatory constituents from other TCM formulae or natural products.
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, P.R. China.
authors: Shufang
authors: S
authors: Wang
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, P.R. China.
authors: Haiqiang
authors: H
authors: Wang
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, P.R. China.
authors: Yining
authors: Y
authors: Liu
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, P.R. China.
authors: Yi
authors: Y
authors: Wang
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, P.R. China.
authors: Xiaohui
authors: X
authors: Fan
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, P.R. China.
authors: Yiyu
authors: Y
authors: Cheng
mesh_terms: D000818:Animals; D000893:Anti-Inflammatory Agents / Q000032:analysis* / Q000494:pharmacology*; D002853:Chromatography, Liquid; D004365:Drugs, Chinese Herbal / Q000737:chemistry*; D008264:Macrophages / Q000187:drug effects; D009682:Magnetic Resonance Spectroscopy; D013058:Mass Spectrometry; D051379:Mice; D009569:Nitric Oxide / Q000378:metabolism; D000067996:RAW 264.7 Cells
chemical_list: D000893:Anti-Inflammatory Agents; D004365:Drugs, Chinese Herbal; C117960:gui-zhi-jia-shao-yao-tang; D009569:Nitric Oxide