Network pharmacology: Anti-obesity and insulin-sensitizing effects of Danggui-Huangjing herb-pair via epidermal growth factor receptor/phosphatidylinositol 3-kinase/protein kinase B pathway

Figure 3 Molecular docking binding energies and the key active ingredient–core target pairs. A: Heatmap of binding energies (kJ/mol) between 6 Danggui-Huangjing components (rows, MOL IDs) and 3 targets [columns: Epidermal growth factor receptor (EGFR)/estrogen receptor 1 (ESR1)/signal transducer and activator of transcription 3 (STAT3)]. Energies converted from kcal/mol (1 kcal/mol = 4.184 kJ/mol); more negative values = stronger binding; color gradient = affinity; B-G: Docking conformations (PyMOL 2.6.0) and two-dimensional chemical structure of the ligand [B: EGFR-zhonghualiaoine 1 (MOL009766); C: EGFR-methylprotodioscin_qt (MOL003889); D: STAT3-methylprotodioscin_qt (MOL003889); E: STAT3-zhonghualiaoine (MOL009766); F: ESR1-DFV (MOL001792); G: ESR1-zhonghualiaoine 1 (MOL009766)]. Docking via AutoDock 4.2.6 (semi-rigid); receptors (Protein Data Bank structures) processed by PyMOL 2.5.7 (ligands/water removed); binding pockets identified by Getbox Plugin.