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首页> 外文期刊>Journal of chromatography, A: Including electrophoresis and other separation methods >A two-step ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry with mass defect filtering method for rapid identification of analogues from known components of different chemical structure types in Fructus Gardeniae-Fructus Forsythiae herb pair extract and in rat's blood
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A two-step ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry with mass defect filtering method for rapid identification of analogues from known components of different chemical structure types in Fructus Gardeniae-Fructus Forsythiae herb pair extract and in rat's blood

机译：具有大规模缺陷过滤方法的两步超高效液相色谱 - 四极/飞行质谱法，用于快速识别来自不同化学结构类型的不同化学结构类型的成分的类似化学结构类型的类似化学结构 - 果酱草皮对提取物和大鼠血液

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Fructus Gardeniae-Fructus Forsythiae herb pair is an herbal formula used extensively to treat inflammation and fever, but few systematic identification studies of the bioactive components have been reported. Herein, the unknown analogues in the first-step screening were rapidly identified from representative compounds in different structure types (geniposide as iridoid type, crocetin as crocetin type, jasminoside B as monocyclic monoterpene type, oleanolic acid as saponin type, 3-caffeoylquinic acid as organic acid type, forsythoside A as phenylethanoid type, phillyrin as lignan type and quercetin 3-rutinoside as flavonoid type) by UPLC-Q-Tof/MS combined with mass defect filtering (MDF), and further confirmed with reference standards and published literatures. Similarly, in the second step, other unknown components were rapidly discovered from the compounds identified in the first step by MDF. Using the two-step screening method, a total of 58 components were characterized in Fructus Gardeniae-Fructus Forsythiae (FG-FF) decoction. In rat's blood, 36 compounds in extract and 16 metabolites were unambiguously or tentatively identified. Besides, we found the principal metabolites were glucuronide conjugates, with the glucuronide conjugates of caffeic acid, quercetin and kaempferol confirmed as caffeic acid 3-glucuronide, quercetin 3-glucuronide and kaempferol 3-glucuronide by reference standards, respectively. Additionally, most of them bound more strongly to human serum albumin than their respective prototypes, predicted by Molecular Docking and Simulation, indicating that they had lower blood clearance in vivo and possibly more contribution to pharmacological effects. This study developed a novel two-step screening method in addressing how to comprehensively screen components in herbal medicine by UPLC-Q-Tof/MS with MDF. (C) 2018 Elsevier B.V. All rights reserved.
机译：Fructus Gardeniae-Fructus Forsythiae Herb对是一种广泛用于治疗炎症和发烧的草本配方，但据报道了对生物活性成分的一些系统鉴定研究。在此，在不同结构类型的代表性化合物中从不同结构类型的代表性化合物（作为虹膜素型，作为番红醇型，作为鳄鱼蛋白类型，Jasminoside B作为单循环单萜烯型，作为皂苷类别，3-碳酸喹甲酸的蛋白质酸型，3-碳酸喹啉，3-碳酸喹啉，3-咖啡酸型，如有机酸型，即苯乙醚A作为苯基乙醇型，Plinlyrin作为Lignan型和槲皮素3- rutinoside作为类黄酮型）通过UPLC-Q-TOF / MS与质量缺陷过滤（MDF）结合，并进一步用参考标准和公开的文献证实。类似地，在第二步骤中，从MDF的第一步中鉴定的化合物快速发现其他未知组分。使用两步筛选方法，共有58种成分在Fructus Gardeniae-Fructus forsythiae（FG-FF）汤中的特征。在大鼠的血液中，明确或暂时鉴定出36中提取物和16种代谢物。此外，我们发现主要代谢物是葡萄糖醛酸缀合物，用咖啡酸，槲皮素和Kaempferol的葡萄糖蛋白酶缀合物分别通过参考标准分别证实咖啡酸3-葡糖醛酸，槲皮素3-葡糖醛酸酯和Kaempferol 3-葡糖苷酸。另外，它们中的大多数更强烈地对人血清白蛋白比它们各自的原型，通过分子对接和模拟预测，表明它们具有降低体内血液清除，并且可能对药理作用的贡献可能更为贡献。本研究开发了一种新的两步筛选方法，用于通过用MDF通过UPLC-Q-TOF / MS进行全面筛选草药中的筛选组分。 （c）2018年elestvier b.v.保留所有权利。

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