Table 1 Binding free energy predicted by MM/GBSA method

ΔE_ele

-54.05 ± 0.52

-27.52 ± 0.27

-37.41 ± 0.27

-19.82 ± 0.21

ΔE_vdw

-45.24 ± 0.13

-46.62 ± 0.14

-51.69 ± 0.15

-43.43 ± 0.16

ΔG_SA

-6.14 ± 0.01

-6.96 ± 0.01

-6.37 ± 0.01

-7.89 ± 0.02

ΔG_GB

54.97 ± 0.42

39.51 ± 0.18

58.79 ± 0.25

37.89 ± 0.18

ΔG_nonpolar^a

-51.38 ± 1.12

-53.58 ± 1.45

-58.06 ± 2.56

-51.32 ± 2.81

ΔG_polar^b

0.92 ± 2.14

11.99 ± 3.45

21.38 ± 3.24

18.07 ± 0.48

ΔG_Total

-50.46 ± 0.20

-41.59 ± 0.13

-36.68 ± 0.17

-33.25 ± 0.14

-TΔS

23.24 ± 4.78

26.53 ± 4.56

25.63 ± 5.21

23.83 ± 4.89

ΔG_Bind

-27.22 ± 6.24

-15.06 ± 4.67

-11.05 ± 6.98

-9.42 ± 8.59

IC_50(nM)

7.5

80

274

300