Table 5 The components of ΔGbind for the 1SVC_Cubebin calculated by MM-GBSA.

From: Effect of cubebin against streptozotocin-induced diabetic nephropathy rats via inhibition TNF-α/NF-κB/TGF-β: in vivo and in silico study

Energies (kcal/mol)

1SVC_Cubebin

3TZM_Cubebin

7JRA_Cubebin

ΔGbind

− 50.10 ± 3.22

− 52.84 ± 1.57

− 47.75 ± 3.45

ΔGbindCoulomb

− 15.90 ± 1.43

− 10.14 ± 2.87

− 9.42 ± 3.31

ΔGbindCovalent

2.14 ± 0.76

1.99 ± 0.99

1.70 ± 0.90

ΔGbindHbond

− 1.39 ± 0.30

− 0.94 ± 0.25

− 0.64 ± 0.46

ΔGbind Lipo

− 13.04 ± 0.91

− 22.11 ± 1.83

− 26.16 ± 2.36

ΔGbindSolvGB

23.65 ± 1.32

20.29 ± 1.33

36.27 ± 5.87

ΔGbindvdW

− 44.78 ± 2.94

− 41.86 ± 2.28

− 49.51 ± 2.66

Back to article page