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成分 － 靶点 － 代谢模式分析丹参的质量标志物及初步验证
摘要:
目的 基于“成分 － 靶点 － 代谢”分析模式，筛选并验证丹参中潜在的质量标志物( Q － marker) 。方法 基于文献整合及数据分析对丹参 Q － marker 的来源范围进行筛选，构建“成分 － 靶点 － 通路”的网络药理学模型; 采用 HPLC 进行丹参饮片指纹图谱指认和定量分析，结合网络药理学结果，初步确定丹参 Q － marker，再通过 UPLC － MS 法鉴别丹参入血成分并进行体内验证。结果 丹参酚酸类和酮类成分为丹参 Q － marker 的主要来源范围; 丹参酮ⅡA、隐丹参酮、咖啡酸在“成分 － 靶点 － 通路”网络中具有高连接度，是其主要活性成分; 15 批丹参饮片的 HPLC 指纹图谱中指认了 6 个色谱峰，分别为丹酚酸 B、迷迭香酸、紫草酸、丹参酮Ⅰ、隐丹参酮和丹参酮ⅡA; 丹酚酸 B、隐丹参酮、丹参酮ⅡA 可作为丹参的 Q － marker，进一步确认这 3 个入血成分为潜在的药效活性成分。结论 确定了丹酚酸 B、隐丹参酮及丹参酮ⅡA 作为丹参潜在 Q － marker 具有较高的合理性，为完善丹参的质量控制和评价方法提供了依据。
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1. 1 仪器、试药与动物
……丹酚酸 B、丹参酮ⅡA、迷迭香酸、紫草酸、隐丹参酮、丹参酮Ⅰ等对照品( 成都德思特生物科技有限公司，纯度均 ＞ 98% )……
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DOI: 10． 13375 /j． cnki． wcjps． 2022． 05． 009
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A novel hybrid scan approach enabling the ion-mobility......
ABSTRACT
Data-dependent acquisition (DDA) and data-independent acquisition (DIA)-based MSn strategies are extensively applied in metabolites characterization. DDA gives accurate MSn information, but receives low coverage, while DIA covers the entire mass range, but the precursor-product ions matching often yields false positives. Currently available MS scan approaches rarely integrate DIA and DDA within a dutycircle. Utilizing a Vion™IM-QTOF (ion mobility-quadrupole time-of-flight) mass spectrometer, we report a novel hybrid scan approach, namely HDDIDDA, which involves three scan events: 1) IM-enabled full scan (MS1), 2) high-definition MSE (HDMSE) of all precursor ions (MS2); and 3) high-definition DDA (HDDDA) of top N precursors (MS2).
As a proof-of-concept, the HDDIDDA approach combined with offline two-dimensional liquid chromatography (2D-LC) was applied to characterize the multiple ingredients from a reputable Chinese patent medicine, Compound Danshen Dripping Pill (CDDP) used for treating the cardiovascular diseases. An off-line 2D-LC system by configuring an XBridge Amide column and an HSS T3 column showed a measurable orthogonality of 0.92 and enhanced the separation of coeluting components. A fit-for-purpose HDDIDDA methodology was developed in the negative mode to characterize saponins and salvianolic acids, while tanshinones in the positive mode. Computational workflows to efficiently process the acquired HDMSE and HDDDA data were established, and the searching of an in-house CDDP library (recording 712 compounds) eventually characterized 403 components from CDDP, indicating approximate 12-fold improvement compared with the previous report. The HDDIDDA approach can measure collision cross section of each component, and merges the merits ofDIA and DDA in MS2 data acquisition.
Chemicals and reagents
Desite Biotechnology Co., Ltd. (Chengdu, China), were used as the reference compounds with their chemical structures and information detailed in Fig. S1 and Table S1, respectively.
原文链接：https://doi.org/10.1016/j.aca.2021.339320
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Structure
