Rapid discovery and identification of the anti-inflammatory constituents in Zhi-Shi-Zhi-Zi-Chi-Tang / 中国天然药物

The anti-inflammatory active ingredients of Zhi-Shi-Zhi-Zi-Chi-Tang (ZSZZCT), a traditional Chinese medicine formula, were predicted and identified using an approach based on activity index, LC-MS, semi-preparative LC and NMR. Firstly, the whole extract of ZSZZCT was analyzed using liquid chromatography-quadrupole time of flight-mass spectrometry (LC-Q-TOF-MS) and liquid chromatography - ion trap mass spectrometry (LC-IT-MS), 79 constituents were detected and 39 constituents were identified unambiguously or tentatively. Subsequently, the whole extract of the formula was separated into multiple components and the activity index method was used to calculate index values of the 79 constituents by integrating the chemical and pharmacological information of multiple components. Four polymethoxyl flavones were predicted as the major active constituents according to the activity index values. Furthermore, three polymethoxyl flavones were prepared using the strategy with semi-preparative LC guided by LC-MS, and their anti-inflammatory activities were validated. The results show that three polymethoxyl flavones with higher positive index values, i.e., 3, 5, 6, 7, 8, 3', 4'-heptamethoxyflavone, 3-hydroxynobiletein and tangeretin had significant anti-inflammatory effects. In conclusion, the predicted results indicated that the activity index method is feasible for the accurate prediction of active constituents in TCM formulae.

Identification of constituents in Suanzaoren tang by LC-Q-TOF-MS and LC-IT-MS / 中国中药杂志

LC-Q-TOF-MS and LC-IT-MS in positive and negative ion mode were applied to simultaneously characterize the constituents in Suanzaoren tang. Analysis was performed on an Agilent Zorbax SB-C18, Rapid Resolution HT column(4.6 mmx 50 mm, 1. 8 micro m) with gradient elution of acetonitrile(A) -aqueous solution containing 0. 05% formic acid(B) at a flow rate of 0. 6 mL min(-1) and the column temperature was 30 degreesC. By comparing MS fragmentation, accurate molecular weight, literature date and standard compounds information, a total of48 compounds were successfully identified or speculated. The origins of these compounds were assigned to the corresponding Chinese medicine. Thirty-one compounds were reported in Suanzaoren tang for the first time. LC-Q-TOF-MS combined with LC-IT-MS is a simple and rapid tool for the identification of constituents of Suanzaoren tang, and the results could provide evidence for the research on quality combined and effective constituents of Suanzaoren tang.