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Panel A. Docking pose of VL (magenta sticks) within Keap1 binding site. Panel B. Binding mode of the oxidized VL (cyan sticks). Green dashed lines represent H-bond interactions. The binding free energy (ΔG) values obtained for VL and its oxidized form are −17.03 kcal/mol and −16.98 kcal/mol, respectively.
