Table 3.

Binding free energies of the protein-ligand complexes calculated by MM-PBSA method.

Energy	AKT1–Licochalcone A	IL6–beta-Sitosterol	TNF–quercetin
ΔEvdw	−39.14 ± 2.22	−29.20 ± 2.55	−29.81 ± 2.38
ΔEele	−6.63 ± 5.28	0.67 ± 1.32	−10.98 ± 6.07
ΔGPB	33.95 ± 7.99	9.96 ± 3.17	31.20 ± 6.20
ΔGSA	−3.95 ± 0.12	−3.28 ± 0.22	−2.91 ± 0.12
ΔGbind	−15.78 ± 4.20	−21.85 ± 2.54	−12.50 ± 3.63

All values are in kcal/mol.

ΔG_bind = binding free energy, ΔE_ele = electrostatic energy, ΔG_PB = polar solvation energy calculated by Poisson Boltzmann (PB) equation, ΔG_SA = nonpolar solvation energy, ΔE_vdw = van der Waals energy.