title: A pre-classification strategy for identification of compounds in traditional Chinese medicine analogous formulas by high-performance liquid chromatography-Mass spectrometry.
abstract: Compound identification is the essential step in the mechanistic research of traditional Chinese medicine (TCM). As the most common mode of practice in the clinic, TCM formula (Fangji or FJ in Chinese) is often utilized to treat diseases. With the proved therapeutic efficacies by century-long clinical applications, these TCM formulas have been the valuable resource of drug discovery and it is important to understand their mechanisms of action systemically in order to broaden their utilizations in modern system of medicine. Structure elucidation of compounds in FJs has been a very difficult and time-consuming task due to the extremely complex composition. In this work we developed a pre-classification strategy on multiple spectrums (high-performance liquid chromatography-mass spectrometry) of TCM analogous formulas to assist compound identification from FJs. Here Ma Huang decoction group (Herba Ephedrae, MHs, widely used in respiratory diseases) were analyzed as an example of TCM analogous formulas to demonstrate the accuracy and speed of our method. The results showed this strategy is very effective and powerful for this kind of complex sample analysis. Additionally, we carried out the chemical differentiation study of this formula group, which was reported for the first time and would be useful to further pharmacological studies.
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.
authors: Shun
authors: S
authors: Xiao
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.
authors: Kedi
authors: K
authors: Luo
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.
authors: Xuexun
authors: X
authors: Wen
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China. Electronic address: fanxh@zju.edu.cn.
authors: Xiaohui
authors: X
authors: Fan
authors: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China. Electronic address: chengyy@zju.edu.cn.
authors: Yiyu
authors: Y
authors: Cheng
mesh_terms: D002626:Chemistry, Pharmaceutical / Q000379:methods; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D004365:Drugs, Chinese Herbal / Q000737:chemistry*; D013058:Mass Spectrometry / Q000379:methods; D008516:Medicine, Chinese Traditional / Q000379:methods
chemical_list: D004365:Drugs, Chinese Herbal
keywords: Analogous formulas; Chemical differentiation; HPLC-MS; Structure classification; Traditional Chinese Medicine