Fig. 6

Molecular docking results of AB4, AA3, 23-HA, and aesculin in the binding sites of STAT3 A and S1PR1 B with the lowest calculated binding energy conformations. In the 2D images, the polar and nonpolar residues of the active site of STAT3 and S1PR1 are shown in purple and green, respectively. The hydrogen bonds in the sidechain and backbone are shown in red and blue arrows, respectively; the arrows point to the H-acceptor. The π-H interactions are marked with a red line. In the 3D images, the carbon atoms of the compounds are shown in yellow, and other atoms (e.g., oxygen, nitrogen, and sulfur atoms, etc.) are shown in blue. The amino acid residues of the STAT3 and S1PR1 proteins that interacted with compounds are shown in green. The formation of hydrogen bond interactions is shown with a red dotted line