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. 2020 Dec 14;6(12):e05678. doi: 10.1016/j.heliyon.2020.e05678

Figure 2.

Figure 2

The top-scoring docked pose of Kaempferol 3-o-robinobioside to the AChE active site (PDB code 4M0E) as predicted by MOE. (A) Comparison of modeled binding mode of the co-crystallized ligand dihydrotanshinone I (magenta sticks) and its superposed docking conformation (simon sticks). (B) Comparison of modeled binding mode of Kaempferol 3-o-robinobioside (simon sticks) and dihydrotanshinone I (magenta sticks). (C) Detailed binding mode of Kaempferol 3-o-robinobioside (simon sticks) displaying hydrogen bonds (black dashed line) with the key amino acid residues (cyan sticks). (D) 2D depiction of Kaempferol 3-o-robinobioside binding interactions with the key amino acid residues. (E) Estimated free energies of binding of the compounds to acetylcholinesterase binding site.