Table 4 Binding free energy between LXRβ and D3 or L3 derivatives (Kcal/mol).

From: Vitamin D and lumisterol derivatives can act on liver X receptors (LXRs)

 

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

  1. 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.
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