Comprehensive profiling of the chemical constituents in Dayuanyin decoction using UPLC-QTOF-MS combined with molecular networking.

IF 3.9 3区 医学 Q1 MEDICAL LABORATORY TECHNOLOGY
Pharmaceutical Biology Pub Date : 2024-12-01 Epub Date: 2024-05-29 DOI:10.1080/13880209.2024.2354341
Jing Peng, Chengyu Ge, Kaiqi Shang, Shao Liu, Yueping Jiang
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引用次数: 0

Abstract

Context: Dayuanyin decoction is a traditional Chinese medicine formulation that is commonly used in modern clinical practice to treat viral infections such as viral pneumonia, viral fever, influenza, and hepatitis. Although the usage rate of Dayuanyin decoction is gradually increasing in clinical practice, its pharmacological constituents are still unclear.

Objective: This study comprehensively characterized the chemical constituents in Dayuanyin decoction using ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) and molecular networking.

Materials and methods: The overall strategy involved retrieving structural information, such as fragment ions and precursor ion masses, from self-built databases to identify the target constituents of the Dayuanyin decoction extract. The identification of non-targeted constituents was achieved by analyzing different categories, fragment pathways, mass spectrometry data, and the relationships between clusters of structures in molecular networking. Unannotated constituents were inferred from secondary mass spectrometry similarity and molecular weight differences and annotated constituents in the same constituent cluster. A few predicted constituents were selected and validated by comparing them to reference standards under identical mass spectrometry conditions.

Results: This study preliminarily identified 216 constituents, including flavonoids, amino acids, alkaloids, triterpenes, steroidal saponins, phenylpropanoids, and other constituents.

Conclusions: This integrated strategy using UPLC-QTOF-MS and molecular networking lays the foundation for clinical research on pharmacologically active substances in Dayuanyin decoction and could be popularized for the comprehensive profiling of chemical constituents of other traditional Chinese medicines.

利用 UPLC-QTOF-MS 结合分子网络全面分析大黄汤药中的化学成分。
背景:大黄汤是一种传统的中药配方,在现代临床上常用于治疗病毒性感染,如病毒性肺炎、病毒性发热、流感和肝炎等。虽然大黄汤在临床上的使用率逐渐提高,但其药理成分仍不明确:本研究采用超高效液相色谱-四极杆飞行时间质谱(UPLC-QTOF-MS)和分子网络技术对大黄煎汤中的化学成分进行了全面的表征:总体策略包括从自建数据库中检索结构信息,如片段离子和前体离子质量,以确定大汤阴水煎液提取物的目标成分。通过分析不同类别、碎片路径、质谱数据以及分子网络中结构群之间的关系,确定了非目标成分。根据二级质谱相似性和分子量差异以及同一成分簇中的注释成分推断出未注释成分。通过在相同的质谱条件下与参考标准进行比较,选出了一些预测成分并对其进行了验证:该研究初步鉴定了 216 种成分,包括黄酮类、氨基酸类、生物碱类、三萜类、甾体皂苷类、苯丙类和其他成分:该研究采用 UPLC-QTOF-MS 与分子网络相结合的方法,为大黄汤药中药理活性物质的临床研究奠定了基础,可推广应用于其他中药化学成分的综合分析。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Pharmaceutical Biology
Pharmaceutical Biology 医学-药学
CiteScore
6.70
自引率
2.60%
发文量
191
审稿时长
1 months
期刊介绍: Pharmaceutical Biology will publish manuscripts describing the discovery, methods for discovery, description, analysis characterization, and production/isolation (including sources and surveys) of biologically-active chemicals or other substances, drugs, pharmaceutical products, or preparations utilized in systems of traditional medicine. Topics may generally encompass any facet of natural product research related to pharmaceutical biology. Papers dealing with agents or topics related to natural product drugs are also appropriate (e.g., semi-synthetic derivatives). Manuscripts will be published as reviews, perspectives, regular research articles, and short communications. The primary criteria for acceptance and publication are scientific rigor and potential to advance the field.
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