Chemometrics integrated with in silico pharmacology to reveal antioxidative and anti-inflammatory markers of dandelion for its quality control

Abstract

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.