Background Dandelion is an herb with high nutritional and medicinal values, which has been listed in Chinese Pharmacopeia, European Pharmacopoeia and British Pharmacopoeia, gaining increasing acceptance around the world. However, the current quality control of dandelion is lagging behind. Only in Chinese Pharmacopeia, cichoric acid is used as a marker compound for its quality evaluation, whereas, it can not comprehensively reflect the bioactivity of dandelion. Methods This study developed a strategy by integrating chemometrics with in silico pharmacology to reveal the bioactive markers of dandelion for its quality control. Firstly, the major chemicals in dandelion were characterized using HPLC-DAD-MS/MS, and the corresponding antioxidant and anti-inflammatory activities were evaluated in vitro. Subsequently, the active components were screened by relating the chemicals and bioactivity of dandelion via grey relational assay and partial least squares regression analysis. The potential active components were then subjected to a validation for their activities. Moreover, in silico pharmacology was utilized to evaluate the contribution of active components to efficacy. Results A total of 22 phenolic compounds were characterized. Among them, cichoric acid, caffeic acid and luteolin were identified as quality markers owing to their good correlations with the bioactivities of dandelion. These three markers were quantified in frequently-used dandelion species, viz. Taraxacum mongolicum Hand.-Mazz. (TAM) and T. officinale F. H. Wigg. (TAO). TAM, with acceptably higher content of cichoric acid and caffeic acid, showed better antioxidant activity than TAO. While TAO included higher content of luteolin, presenting slightly more effective in anti-inflammation. Conclusion An useful strategy for the quality marker discovery was successfully designed. And the results provided more knowledge for the quality evaluation of dandelion.

BackgroundDandelion is an herb with high nutritional and medicinal values, which has been listed in Chinese Pharmacopeia, European Pharmacopoeia and British Pharmacopoeia, gaining increasing acceptance around the world. However, the current quality control of dandelion is poor. Only in Chinese Pharmacopeia, cichoric acid, is applied as a marker compound for its quality evaluation, which can not comprehensively re ect the bioactivity of dandelion. MethodsThis study developed a strategy by integrating chemometrics with in silico pharmacology to reveal the bioactive markers of dandelion for its quality control. First, HPLC-DAD-MS/MS was applied to pro le the major chemicals in dandelion. Second, antioxidant and anti-in ammatory activities were evaluated in vitro. Third, the active components were screened by grey relational assay and partial least squares regression analysis and were then subjected to a validation. Fourth, in silico pharmacology was utilized to evaluate the contribution of active components to e cacy. ResultsA total of 22 phenolic compounds were characterized. Among them, cichoric acid, caffeic acid and luteolin were identi ed as quality markers, which showed good correlation with the bioactivities of dandelion. The three markers were quanti ed in frequently used dandelion species, viz. Taraxacum mongolicum Hand.-Mazz. (TAM) and T. o cinale F. H. Wigg. (TAO). TAM contained signi cantly higher cichoric acid and caffeic acid, showing better antioxidant activity than TAO. While TAO included higher content of luteolin, presenting a slight advantage on anti-in ammatory effect. ConclusionsThis study provide not only a useful strategy for the quality marker discovery, but also more knowledge for the quality evaluation of dandelion.