A Joint Analysis of Metabolomics, Network Pharmacology, and Molecular Docking Reveals the Efficacy Patterns in Various Medicinal Segments of Angelica sinensis (Oliv.) Diels Root

IF 3.5 2区 农林科学 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Food Biochemistry Pub Date : 2024-09-16 DOI:10.1155/2024/7377627
Xiaopeng Guo, Xuee Li, Shengli Zhang, Shuhua Zhu, Rong Guo, Yue Gao, Yonggang Wang, Xiaofeng Liu, Yan Liu, Hao Shi
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Abstract

Angelica sinensis (Oliv.) Diels root (ASR) is a medicinal and edible traditional Chinese herb medicine. Understanding the varying efficacies in different ASR segments and their associated pharmacological mechanisms at the metabolome level has been a largely unexplored research area. This study integrates metabolomics, network pharmacology, and molecular docking to investigate the characteristics and mechanisms underlying hemostasis, blood enrichment, and blood circulation promotion in distinct ASR medicinal segments. The distinguishable metabolic spectra were visually presented for the head (ASRH), body (ASRB), and tail (ASRT) in ASR, highlighting the dominant metabolites in each. Furthermore, a network linking components, targeted proteins, signaling pathways, and diseases was constructed. The combined analysis of metabolomics and network pharmacology confirms that ASRT primarily enhances blood circulation, whereas ASRH and ASRB lean toward hemostasis and blood enrichment. The dominant ingredients of ASRT mainly influence signaling pathways of calcium, PI3K-Akt, and arachidonic acid metabolism by modulating targeted proteins like EGFR, SRC, AKT1, and HSP90AA1, thus enhancing hemodynamics. In contrast, the dominant ingredients of ASRH and ASRB regulate PI3K-Akt, IL-17, and JAK-STAT signaling pathways via proteins, such as CTNNB1, AKT1, SRC, and EP300, playing a role in hemostasis and blood enrichment. These results were subsequently validated by molecular docking. This study innovatively combines metabolomics, network pharmacology, and molecular docking to preliminarily reveal the mechanisms governing hemostasis, blood enrichment, and blood circulation improvement regulated through multiple components, targeted proteins, and pathways in different ASR segments. These findings offer valuable insights for future investigations into the efficacies of distinct ASR segments.

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代谢组学、网络药理学和分子对接的联合分析揭示了当归(Oliv.)
当归(Angelica sinensis (Oliv.) Diels root,ASR)是一种药食两用的传统中草药。在代谢组水平上了解当归不同部位的不同药效及其相关药理机制一直是一个尚未探索的研究领域。本研究综合运用代谢组学、网络药理学和分子对接等方法,研究了不同ASR药材的止血、活血和促进血液循环的特点和机制。该研究直观地展示了ASR头部(ASRH)、身体(ASRB)和尾部(ASRT)的不同代谢谱,突出了各部位的主要代谢物。此外,还构建了一个连接成分、靶蛋白、信号通路和疾病的网络。代谢组学和网络药理学的综合分析证实,ASRT 主要促进血液循环,而 ASRH 和 ASRB 则倾向于止血和血液浓缩。ASRT 的主要成分通过调节 EGFR、SRC、AKT1 和 HSP90AA1 等靶蛋白,主要影响钙、PI3K-Akt 和花生四烯酸代谢的信号通路,从而增强血液动力学。相反,ASRH 和 ASRB 的主要成分则通过 CTNNB1、AKT1、SRC 和 EP300 等蛋白调节 PI3K-Akt、IL-17 和 JAK-STAT 信号通路,在止血和血液浓缩中发挥作用。这些结果随后通过分子对接得到了验证。这项研究创新性地将代谢组学、网络药理学和分子对接结合起来,初步揭示了通过不同 ASR 节段中的多种成分、靶蛋白和通路调控止血、血液富集和血液循环改善的机制。这些发现为今后研究不同 ASR 段的功效提供了宝贵的见解。
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来源期刊
Journal of Food Biochemistry
Journal of Food Biochemistry 生物-生化与分子生物学
CiteScore
7.80
自引率
5.00%
发文量
488
审稿时长
3.6 months
期刊介绍: The Journal of Food Biochemistry publishes fully peer-reviewed original research and review papers on the effects of handling, storage, and processing on the biochemical aspects of food tissues, systems, and bioactive compounds in the diet. Researchers in food science, food technology, biochemistry, and nutrition, particularly based in academia and industry, will find much of great use and interest in the journal. Coverage includes: -Biochemistry of postharvest/postmortem and processing problems -Enzyme chemistry and technology -Membrane biology and chemistry -Cell biology -Biophysics -Genetic expression -Pharmacological properties of food ingredients with an emphasis on the content of bioactive ingredients in foods Examples of topics covered in recently-published papers on two topics of current wide interest, nutraceuticals/functional foods and postharvest/postmortem, include the following: -Bioactive compounds found in foods, such as chocolate and herbs, as they affect serum cholesterol, diabetes, hypertension, and heart disease -The mechanism of the ripening process in fruit -The biogenesis of flavor precursors in meat -How biochemical changes in farm-raised fish are affecting processing and edible quality
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