ZFIN Image: Lin et al., 2025, Figure 7

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Figure Caption

Figure 7

In silico evaluation assessing binding potential of predicted compounds with KEAP1. (A) Binding mode and interaction of compounds and activity center of KEAP1. (B) Molecular dynamics simulation of positive control and anticipated active compounds. Left to right: RMSD of carbon α of protein compared with initial equilibrium structure; RMSD of ligands to KEAP1 protein; number of hydrogen bonds formed with standard hydrogen bond length and bond angle; MMPB(GB)SA binding energy distribution (ΔGGas (van der Waals and electrostatic energies), ΔGSolid (potential energy of polar solvent and non-polar solvent), and ΔG_Total (ΔGGas_Total and ΔGSolid_Total); energy contribution of each residue. Top to bottom: ML334, deoxynyboquinone, baicalein, tanshinone II A, and luteolin.

Acknowledgments

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