Fig. 9 | Scientific Reports

Fig. 9

From: Hedyotis diffusae herba -Scutellaria Barbata herba drug pair suppresses prostate cancer by inducing apoptosis

Fig. 9

Molecular dynamics simulation analysis of core component-target complexes (a–d). (a) Root mean square deviation (RMSD) of protein backbone. The plateau of RMSD curves after ~ 20 ns indicates the system reached a stable state. (b) Radius of gyration (Rg). (c) Solvent-accessible surface area (SASA). (d) Number of hydrogen bonds. Data for the entire 100 ns simulation are shown to fully represent the dynamic process. RMSF values of amino acid backbone atoms in protein-ligand complexes over time (e–j). (e) AKT1-Apigenin. (f) AKT1-Ursolic acid. (g) AKT1-Quercetin. (h) BCL2-chain A-Ursolic acid. (i) BCL2-chain B-Ursolic acid. (j) NFKB-Ursolic acid.

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