Figure 9
Docking poses of asiaticoside onto Aβ1–42 monomer and dimer. Best docking poses of the ligand (asiaticoside) and receptor (monomer and dimer) by the Molegro Virtual Docker (A,B,C,D) and PatchDock (E,F,G,H). A, C: Snapshot of asiaticoside in the best pose 1 docked onto the A1 monomer and A1-B1 dimer. The interaction (binding) energy (−ΔG), as the MolDock score, is shown in the figures. PatchDock (E,F,G,H): Snapshot of the Patch docking of asiaticoside on to monomer (E) and dimer (G) on the geometry-based molecular docking algorithm. The best-scored complex is shown here by the Marvin molecular viewer. Score: Geometric shape complementarity score. Area: Approximate interface area of the complex (receptor-ligand), ACE: Atomic contact energy. Atomic contact maps the receptor-ligand (Aβ1–42-asiaticoside) complexes (B, D of Molegro docker; F, H of PatchDocker) and hydrogen maps were delineated by feeding them to Molecular Viewer. Red line indicates hydrophobic interactions, Blue line indicates hydrogen bonds.