Identification of active ingredients in Naomaitai capsules using high-resolution mass spectrometry unite molecular network analysis and prediction of their action mechanisms

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry Pub Date : 2024-08-26 DOI:10.1002/rcm.9898

Shuang Li, Zhiyan Liu, Haiping Zeng, Jinyu Fu, Mo Sun, Chun Bao, Chenning Zhang

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引用次数: 0

Abstract

Rationale

Although Naomaitai capsule (NMC) is widely used in clinical practice and has a good curative effect for cerebral infarction, its material basis and mechanism of action remain unclear.

Methods

In this study, ultra-high-performance liquid chromatography (UHPLC) coupled with quadrupole Orbitrap MS technology was used to analyse the in vivo and in vitro components of NMC, and the Global Natural Products Social Molecular Networking website was used to further analyse the components of NMC. Next, systems biology approaches were employed to investigate the mechanism of action of NMC. Finally, molecular docking technology was used to verify the network pharmacological results.

Results

In total, 177 compounds were identified in vitro, including 65 terpenoids, 62 flavonoids, 25 organic acids and 11 quinones. 64 compounds were identified in the blood of mice, and the main active components included ginkgolide C, ginkgolide A, ligustilide, tanshinone IIB, olmelin, emodin and puerarin. The main targets in vivo included TP53, SRC, STAT3, PIK3CA and PIK3R1.

Conclusions

In conclusion, this study has revealed that NMC acts on multiple targets in the body through various active components, exerting synergistic effects in the treatment of CI. Its mechanism of action may involve inhibiting neuronal apoptosis, oxidative stress and inflammatory responses as well as reducing cerebral vascular permeability and promoting cerebral vascular regeneration.

查看原文本刊更多论文

利用高分辨率质谱分析鉴定 Naomaitai 胶囊中的有效成分，并结合分子网络分析预测其作用机制。

理由：尽管瑙麦地胶囊（NMC）已被广泛应用于临床，并对脑梗塞有良好的治疗效果，但其物质基础和作用机制仍不清楚：方法：本研究采用超高效液相色谱法（UHPLC）结合四极杆 Orbitrap MS 技术，分析了瑙麦台胶囊（NMC）的体内和体外成分：本研究采用超高效液相色谱（UHPLC）结合四极杆 Orbitrap MS 技术分析了 NMC 的体内和体外成分，并利用全球天然产品社会分子网络网站进一步分析了 NMC 的成分。接着，采用系统生物学方法研究了 NMC 的作用机制。最后，利用分子对接技术验证了网络药理学结果：结果：体外共鉴定出 177 种化合物，包括 65 种萜类化合物、62 种黄酮类化合物、25 种有机酸和 11 种醌类化合物。在小鼠血液中鉴定出 64 种化合物，主要活性成分包括银杏内酯 C、银杏内酯 A、藁本内酯、丹参酮 IIB、奥美林、大黄素和葛根素。体内的主要靶点包括 TP53、SRC、STAT3、PIK3CA 和 PIK3R1：总之，本研究揭示了 NMC 通过各种活性成分作用于体内多个靶点，在治疗 CI 方面发挥协同作用。其作用机制可能包括抑制神经元凋亡、氧化应激和炎症反应，以及降低脑血管通透性和促进脑血管再生。

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

Rapid Communications in Mass Spectrometry 化学-分析化学

CiteScore

4.10

自引率

5.00%

发文量

219

审稿时长

2.6 months

期刊介绍： Rapid Communications in Mass Spectrometry is a journal whose aim is the rapid publication of original research results and ideas on all aspects of the science of gas-phase ions; it covers all the associated scientific disciplines. There is no formal limit on paper length ("rapid" is not synonymous with "brief"), but papers should be of a length that is commensurate with the importance and complexity of the results being reported. Contributions may be theoretical or practical in nature; they may deal with methods, techniques and applications, or with the interpretation of results; they may cover any area in science that depends directly on measurements made upon gaseous ions or that is associated with such measurements.