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.

Characterization of the chemical constituents in Hongjingtian injection by liquid chromatography quadrupole time‐of‐flight mass spectrometry

“…The contents of many constituents in TCM are very low, which makes it particularly challenging to simultaneously separate, purify and identify all constituents by traditional phytochemical methods. Currently, liquid chromatography quadrupole time‐of‐flight mass spectrometry (LC–Q‐TOF–MS) has been widely used for chemical constituent analysis of TCMs, owing to its high resolution, efficiency and sensitivity (Wang et al, ; Wang et al, ). Using this approach, it is possible to identify known compound structures and provide the possible structures of unknown compounds by integrating exact mass information with multiple‐stage MS fragment ions.…”

Profiling and activity screening of Dammarane-type triterpen saponins from Gynostemma pentaphyllum with glucose-dependent insulin secretory activity

“…Because of the increasing amount of data on the biological activities of saponins, rapid screening methods including activity and structural data such as LC-MS and NMR are valuable 30 . The 1 H- 13 C HSQC NMR spectra of the 27 identified saponins together with the MS data and 1 H and 13 C NMR chemical shifts reported in the present work should help in structural analysis when investigating new extract, and may allow for more rapid screening of already known compounds.…”

Characterization of lignans in Forsythiae Fructus and their metabolites in rats by ultra-performance liquid chromatography coupled time-of-flight mass spectrometry

“…Liquid chromatography-coupled mass spectrometry (LC-MS), a powerful technique with high resolution and sensitivity, was widely used to detect trace components, especially for constituents in traditional Chinese medicines (TCMs) [27,28] or xenobiotics in biofluids. [29] In this study, UPLC/Qtof MS with higher resolution and sensitivity was used for metabolites' characterization.…”