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 |