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 5 Binding free energy calculation via molecular mechanics-Poisson Boltzmann surface area. A: Molecular mechanics-Poisson Boltzmann surface area binding free energy decomposition of three complexes; total energies: (1) -91.63 kcal/mol; (2) -77.07 kcal/mol; and (3) -83.93 kcal/mol; B: Residue decomposition energy of signal transducer and activator of transcription 3-zhonghualiaoine 1 complex; C: Residue decomposition energy of estrogen receptor 1-diosgenin-3-O-β-D-fructofuranosyl-α-L-rhamnopyranoside complex; D: Residue decomposition energy of epidermal growth factor receptor-zhonghualiaoine 1 complex. Binding free energy of protein-ligand complexes calculated by g_mmpbsa package (solvent model = Poisson Boltzmann surface area, ionic strength = 0.15 M). Data: mean ± SD (n = 3 independent simulations). DFV: Diosgenin-3-O-β-D-fructofuranosyl-α-L-rhamnopyranoside; EGFR: Epidermal growth factor receptor; ESR1: Estrogen receptor 1; STAT3: Signal transducer and activator of transcription 3.