Journal of Guangxi Normal University(Natural Science Edition) ›› 2024, Vol. 42 ›› Issue (3): 206-218.doi: 10.16088/j.issn.1001-6600.2023110701

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Analysis of Network Pharmacology of Qianggan Capsulein in Treating Nonalcoholic Fatty Liver Disease

ZHANG Bing1, TANG Xin1, CHEN Cong1, NING Jiayi1, ZHOU Yihuan1, NIAN Siyun2, YU Qiming1,3 *, TAN Xiangduan1*   

  1. 1. College of Pharmacy, Guilin Medical University, Guilin Guangxi 541199, China;
    2. Zhejiang Starry Pharmaceutical Co., Ltd, Xianju Zhejiang 317300, China;
    3. School of Public Health, Guilin Medical University, Guilin Guangxi 541199, China
  • Received:2023-11-07 Revised:2023-12-06 Published:2024-05-31

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Abstract: This study preliminarily investigated the potential mechanisms of the Qianggan capsule (QGC) in treating nonalcoholic fatty liver disease (NAFLD) through a combination of multi-target virtual screening, network pharmacology, and in vitro experiment verification. A multi-target virtual screening based on PPARα/γ, FXR and sEH was utilized to select the active ingredients in QGC with therapeutic properties for NAFLD. The systematic pharmacological approach has been used to predict active ingredient targets and disease-relevant targets, and ultimately to screen key targets for disease modulation. Molecular docking and molecular dynamics simulation analysis of key active ingredients and key targets were performed through Discovery Studio 2020 software and Gromacs software. Finally, an experimental verification of the efficacy of the key compounds in the mitigation of hepatocyte steatosis was carried out. The results indicated that 235 active ingredients of QGC and 320 ingredients-disease common targets were identified by multiple-target virtual screening and network pharmacology analysis, respectively. Molecular docking revealed that apigenin, isorhamnetin, rosmarinic acid, physcion, and luteolin showed strong binding capacity to PTPN1, PPARα, PPARγ, and AR, respectively. Molecular dynamics simulations further verified that compounds such as rosmarinic acid and physcion had good binding stability with key targets. In vitro testing showed that the five key active ingredients could improve the steatosis of HepG2 cells. Notably, rosmarinic acid, physcion, and isorhamnetin exhibited the highest potency among them. This study provides a theoretical basis for the development and application of QGC in the treatment of NAFLD through multi-level discussions.

Key words: Qianggan capsule, nonalcoholic fatty liver disease, multi-target virtual screening, network pharmacology, mechanism

CLC Number:  R285
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