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Table 2 The average values of RMSD, RMSF, RG, SASA, H-Bond and Gibbs Energy of HDAC complexes

From: In silico profiling of histone deacetylase inhibitory activity of compounds isolated from Cajanus cajan

S/N

Complex

Average RMSD (nm)

Average RMSF (nm)

Average Rg (nm)

Average SASA (nm2)

H-bond

1

HDAC1

0.33 ± 0.04

0.20 ± 0.02

2.03 ± 0.07

183.15 ± 6.32

–

2

HDAC1-Givinostat

0.35 ± 0.12

0.23 ± 0.05

2.07 ± 0.09

183.87 ± 4.13

2

3

HDAC1-Betulinic acid

0.31 ± 0.01

0.21 ± 0.01

2.04 ± 0.02

185.02 ± 2.18

1

4

HDAC1-Genistin

0.37 ± 0.09

0.24 ± 0.08

2.09 ± 0.01

172.07 ± 4.11

5

5

HDAC1-Orientin

0.26 ± 0.02

0.21 ± 0.04

2.02 ± 0.03

171.64 ± 3.95

4

6

HDAC1-Vitexin

0.30 ± 0.05

0.26 ± 0.07

2.06 ± 0.07

188.27 ± 4.39

4

7

HDAC3

0.25 ± 0.07

0.36 ± 0.05

2.02 ± 0.01

176.25 ± 3.54

–

8

HDAC3-Givinostat

0.28 ± 0.03

0.29 ± 0.02

2.05 ± 0.01

183.41 ± 6.24

3

9

HDAC3-Betulinic acid

0.37 ± 0.04

0.49 ± 0.03

2.06 ± 0.03

178.37 ± 5.08

1

10

HDAC3-Genistin

0.24 ± 0.01

0.31 ± 0.02

1.98 ± 0.04

175.28 ± 5.22

1

11

HDAC3-Orientin

0.27 ± 0.03

0.37 ± 0.06

2.00 ± 0.01

162.11 ± 7.37

3

12

HDAC3-Vitexin

0.29 ± 0.07

0.21 ± 0.03

2.04 ± 0.07

181.24 ± 4.33

4

13

HDAC8

0.42 ± 0.01

0.32 ± 0.05

2.06 ± 0.03

174.22 ± 8.15

–

14

HDAC8-Givinostat

0.29 ± 0.04

0.21 ± 0.01

2.00 ± 0.01

165.41 ± 4.58

3

15

HDAC8-Betulinic acid

0.23 ± 0.04

0.35 ± 0.03

2.02 ± 0.07

177.63 ± 7.12

1

16

HDAC8-Orientin

0.21 ± 0.06

0.38 ± 0.01

2.03 ± 0.02

170.98 ± 5.32

5

17

HDAC7

0.27 ± 0.02

0.35 ± 0.03

1.93 ± 0.11

65.23 ± 2.87

–

18

HDAC7-Givinostat

0.30 ± 0.01

0.33 ± 0.02

1.96 ± 0.08

164.22 ± 4.19

5

19

HDAC7-Betulinic acid

0.23 ± 0.04

0.37 ± 0.05

1.91 ± 0.10

157.17 ± 6.02

2

20

HDAC7-Orientin

0.38 ± 0.02

0.32 ± 0.01

1.95 ± 0.13

156.11 ± 4.12

5