Table 5. Binding free energy and energy components calculated by MM/GBSA (kcal/mol).

	RELA	IL-6	VEGFA	MMP9
ΔE vdW	−34.79 ± 2.30	−27.05 ± 1.25	−30.54 ± 1.02	−33.50 ± 1.30
ΔE elec	−11.59 ± 6.18	−38.13 ± 1.85	−11.26 ± 3.36	−26.58 ± 4.06
ΔG GB	27.40 ± 5.81	47.48 ± 2.14	28.87 ± 3.42	43.96 ± 3.82
ΔG SA	−4.09 ± 0.22	−4.23 ± 0.19	−4.35 ± 0.15	−4.92 ± 0.18
ΔG bind	−23.06 ± 1.69	−21.93 ± 1.07	−17.28 ± 1.37	−21.04 ± 1.31

Notes.

ΔE_vdW

van der Waals energy

ΔE_elec

electrostatic energy

ΔG_GB

electrostatic contribution to the solvation

ΔG_SA

non-polar contribution to the solvation

ΔG_bind

binding free energy