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Table 5 The binding free energy docking simulation result of SAHA standard ligand and its modification toward class II HDAC Homo sapiens.

From: In silico modification of suberoylanilide hydroxamic acid (SAHA) as potential inhibitor for class II histone deacetylase (HDAC)

Ligand

Binding energy, ΔG (kcal/mol)

 

HDAC 4

HDAC 5

HDAC 6

HDAC 7

HDAC 9

HDAC 10

SAHA

-7.21

-6.96

-7.19

-7.09

-6.49

-6.95

1a

-8.60

-7.90

-7.66

-7.81

-7.84

-9.10

1b

-8.08

-7.19

-7.01

-7.88

-7.29

-8.05

1c

-7.80

-7.68

-7.54

-8.47

-8.23

-9.43

1d

-7.89

-7.55

-7.41

-7.79

-7.51

-8.49

1e

-7.47

-7.50

-7.57

-7.63

-7.86

-8.25

1f

-9.06

-8.93

-8.10

-9.14

-7.46

-8.43

2a

-8.80

-9.60

-8.39

-9.07

-8.05

-8.31

2b

-9.38

-9.65

-7.58

-8.74

-7.20

-8.04

2c

-9.44

-8.87

-9.75

-9.24

-8.22

-7.94

2d

-8.72

-9.22

-8.22

-9.27

-7.88

-8.43

2e

-8.69

-9.82

-8.17

-8.67

-6.34

-8.13

2f

-9.04

-10.63

-8.50

-9.27

-7.86

-8.20

  1. * Numbers in bold are the lowest amount of binding energy value.