Uncovering the Mechanism of the Effects of Pien-Tze-Huang on Liver Cancer Using Network Pharmacology and Molecular Docking

Abstract

Pien-Tze-Huang (PTH) has a long history in the treatment of liver cancer. However, its molecular mechanism of action remains unclear. TCMSP and TCM were used to collect the active ingredients. Bioactive compounds targets were predicted by reverse pharmacophore models. The antiliver cancer targets of PTH were selected by gene comparison of liver cancer in the GEO database. Molecular docking was used to verify the binding activity of the targets and the active ingredients. The DAVID was used to analyze the gene function and signal pathway. A model was built with Cytoscape. The core genes were obtained by PPI network. We screened the 4 main medicinal ingredients of PTH to obtain 16 active ingredient, 190 potential targets, and 6 core genes. We found that active small molecules exert anticancer effects by multiple pathways. The core genes were involved in multiple biological processes. We also found that eight chemical components play a greater role in inhibiting liver cancer. PTH achieves the effect of inhibiting liver cancer through the synergistic effect of multiple components, multiple targets, and multiple pathways. This study provides a potential scientific basis for further elucidating the molecular mechanism of action of PTH against liver cancer.

The mechanism of flavonoids from Cyclocarya paliurus on inhibiting liver cancer based on in vitro experiments and network pharmacology

“…Liver cancer represents a major public health concern, with the fifth highest incidence rate and the second highest fatality rate globally across all cancer types (Sun et al, 2017;Zhou et al, 2018;Liu et al, 2020). Traditional Chinese medicine (TCM) has been used to treat disease in China for over two thousand years (Tang et al, 2008), and clinical studies have provided evidence that TCM can provide positive therapeutic effects in the prevention and treatment of liver cancer (Chen et al, 2016;Tang et al, 2020).…”

“…For example, the extract of Brucea javanica seeds was shown to eliminate sphere formation in cancer stem cells and inhibit tumor-initiating behavior in hepatocellular carcinoma cells (Ren et al, 2011;Chen et al, 2016). Identifying effective components from TCM to prevent and treat liver cancer is becoming an urgent issue (Liu et al, 2020).…”

“…A recent study by Sun W. et al (2021) predicated potential signaling pathways and active ingredients of the TCM root tuber Drynariae Rhizoma via network pharmacology, and found that flavonoids in Rhizoma Drynariae improved the outcomes of large bone defects in mice by activating the mitogen-activated protein kinase (MAPK) signaling pathway. Another study by Liu et al (2020) used network pharmacology to explore the anti-tumor effect of total flavonoids extracted from the TCM herbal formulation Pien-Tze-Huang, on liver cancer, concluding that the mechanism underlying their effect on liver cancer involved a synergy of effects from multiple components on multiple targets and multiple pathways.…”

“…For example, the derivates of chrysin extracted from Passiflora caerulea can inhibit the migration, invasion, proliferation, self-renewal, and stemness of liver cancer stem cells (Tang et al, 2020). Recently, several studies have even applied network pharmacology to predict the potential inhibitory effects of plant flavonoids on liver cancer (Liu et al, 2020;Sun W. et al, 2021).…”

Exploring the Potential Molecular Mechanism of Sijunzi Decoction in the Treatment of Non-Segmental Vitiligo Based on Network Pharmacology and Molecular Docking

“…Binding energy less than −5.0 kJ/mol (Note: −5.0 kJ/mol = −1.19423 kcal/mol) is the basis for screening candidate targets of active ingredients. 13 , 14 Molecular docking has become an important tool to help understand how compounds interact with their molecular targets and for drug discovery and development. 15 In this study, we explored the multi-target mechanism of SJZD in the treatment of non-segmental vitiligo based on network pharmacology and molecular docking.…”