Table 4.
Binding free energy between LXRβ and D3 or L3 derivatives (Kcal/mol).
| LXRβ-20,22(OH)2L3 | LXRβ-20(OH)L3 | LXRβ-1,20 (OH)2D3 | LXRβ-1,25 (OH)2D3 | LXRβ-20 (OH)D3 | LXRβ-25 (OH)D3 | |
|---|---|---|---|---|---|---|
| ΔEvdW | − 18.34 ± 3.12 | − 8.60 ± 3.78 | − 21.50 ± 3.24 | − 30.11 ± 2.67 | − 16.43 ± 2.93 | − 16.68 ± 1.05 |
| ΔEelectrostatic | − 58.95 ± 3.19 | − 59.51 ± 2.73 | − 64.54 ± 2.88 | − 62.98 ± 3.11 | − 61.06 ± 2.82 | − 62.22 ± 2.91 |
| ΔGnonpolar-solvation | − 6.59 ± 0.11 | − 6.66 ± 0.11 | − 6.79 ± 0.04 | − 7.04 ± 0.12 | − 6.99 ± 0.11 | − 6.98 ± 0.10 |
| ΔGpolar-solvation | 33.08 ± 2.00 | 31.03 ± 1.33 | 44.79 ± 2.52 | 49.50 ± 2.63 | 37.76 ± 0.38 | 39.35 ± 1.18 |
| ΔTS | − 22.70 ± 5.18 | − 22.91 ± 5.92 | − 24.13 ± 6.11 | − 23.65 ± 6.23 | − 23.93 ± 11.65 | − 23.80 ± 10.95 |
| ΔGbinding | − 28.19 ± 3.88 | − 20.87 ± 3.07 | − 23.69 ± 4.30 | − 27.08 ± 3.52 | − 22.62 ± 6.40 | − 22.75 ± 6.22 |
All values in this table were expressed in term of Kcal/mol. ΔEvdW, van der Waals energy, ΔEelectrostatic, electrostatic energy; ΔGnonpolar-solvation, nonpolar solvation energy; ΔGpolar-solvation, polar solvation energy; ΔTS, energy contributed from solute entropy; ΔGbingding, binding free energy for the complex.