Figure 4 | Scientific Reports

Figure 4

From: Pinpointing top inhibitors for GSK3β from pool of indirubin derivatives using rigorous computational workflow and their validation using molecular dynamics (MD) simulations

Figure 4

Plots of RMSD from binding pose metadynamics assessments of OH8, 1-[3-(benzotriazol-5-ylidenemethyl)-2-hydroxy-1H-indol-5-yl]-4-methylpentan-2-one (Rank 1), 1-[2-hydroxy-3-[N-(4-methylpiperazin-1-yl)-C-phenylcarbonimidoyl]-1H-indol-5-yl]ethanone (Rank 2) and 3-[2-hydroxy-3-[(3-hydroxyphenyl)iminomethyl]-1H-indole-5-carbonyl]benzamide (Rank 3) in complex with GSK3β (PDB ID: 6Y9R).

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