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

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.