Table 4.

Binding free energy values of the Keap1/ZJ01 complex.

Inhibitor	ΔGgas a	ΔGsolv b	ΔG c
ZJ01	−60.71 ± 4.77	34.62 ± 3.89	−26.10 ± 2.72

All calculated values are given in kcal/mol.

^aΔG _gas represents the binding free energy in vacuum.

^bΔG _solv represents the solvation free energy change calculated by the MM-PBSA method.

^cΔG = ΔG _gas + ΔG _solv.