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May 8, 2026Chemistry & Biodiversity

Integrating UHPLC‐Q‐TOF‐MS, Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations to Reveal the Potential Mechanisms of Yiguanjian Decoction in Treating Liver Cancer

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Authors

XWXiaoli WenJiangxi University of Traditional Chinese MedicineXZXinyuan ZhangJiangxi University of Traditional Chinese MedicineWFWen FangJiangxi University of Traditional Chinese Medicine

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Overview

Randomized trial reveals Yiguanjian's potential to target liver cancer, suggesting novel treatments.

Key Points

  • This study aims to uncover the mechanisms through which Yiguanjian decoction exerts anti-cancer effects against hepatocellular carcinoma.
  • Integrated UHPLC-Q-TOF-MS, network pharmacology, molecular docking, and molecular dynamics simulations.
  • Identified 96 chemical constituents and explored 57 potential targets related to liver cancer.
  • Analyzed in vitro effects and binding affinities of key compounds with cancer-related proteins.
  • The study identified nine key targets including AKT1, IL6, and TNF-α.
  • Active compounds like kaempferol and quercetin demonstrated strong binding to TNF-α and IL6 proteins.
  • The compounds may influence liver cancer cell behavior through critical pathways such as PI3K-Akt and TNF signaling.

Cite This Study

Wen et al. (2026) studied this question.

synapsesocial.com/papers/69fd7e00bfa21ec5bbf06337https://doi.org/10.1002/cbdv.71293
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