Table 3.

Binding free energy between LXRα and D3 or L3 derivatives (Kcal/mol).

	LXRα-20,22(OH)2L3	LXRα-20(OH)L3	LXRα-1,20 (OH)2D3	LXRα-1,25 (OH)2D3	LXRα-20 (OH)D3	LXRα-25 (OH)D3
ΔEvdW	− 12.70 ± 3.11	− 13.32 ± 1.96	− 19.63 ± 3.82	− 11.72 ± 5.40	− 5.94 ± 0.31	− 11.27 ± 1.53
ΔEelectrostatic	− 57.64 ± 1.49	− 46.15 ± 6.23	− 61.81 ± 3.01	− 56.35 ± 5.17	− 61.67 ± 2.99	− 56.62 ± 2.35
ΔGnonpolar-solvation	− 6.64 ± 0.11	− 5.26 ± 0.59	− 6.86 ± 0.13	− 6.92 ± 0.09	− 6.89 ± 0.11	− 6.87 ± 0.04
ΔGpolar-solvation	33.86 ± 2.84	26.63 ± 3.62	43.55 ± 3.85	35.15 ± 4.37	28.09 ± 0.29	33.60 ± 4.02
ΔTS	− 22.50 ± 6.53	− 18.17 ± 8.13	− 22.96 ± 5.88	− 22.35 ± 6.61	− 23.56 ± 6.49	− 24.67 ± 7.24
ΔGbinding	− 20.14 ± 4.40	− 19.94 ± 5.91	− 21.91 ± 4.65	− 18.15 ± 9.06	− 22.92 ± 4.09	− 16.13 ± 4.50