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Table 3 Binding energy and number of interactions of Schiff bases docked with target proteins in S. aureus

From: In vitro antibacterial and in silico docking studies of two Schiff bases on Staphylococcus aureus and its target proteins

 

Schiff bases

DmChDp

DmChDa

Binding energy (BE) (kcal/mol) and other interactions

-BE

H bond

Other

-BE

H bond

Other

Target proteins and active site

1T2P

1

7.6

2

7

8

0

7

2

7.5

2

5

7.3

0

8

3

6.3

1

5

5.9

1

6

4

6.2

1

10

6.1

0

6

3U2D

1

6.7

1

8

7.2

0

6

2

6.8

1

5

7.1

0

9

3

6.8

1

3

7.2

0

7

4

6.9

0

6

7.1

0

10

2W9S

1

9.3

1

8

9.1

0

14

2

9.9

2

8

10.2

1

9

3

10.3

1

14

9.5

0

8

4

7

1

7

6.9

0

7

1N67

1

9

2

9

8.6

1

8

2

9

2

7

6.6

1

4

3

9

1

11

8.5

1

9

4

9

2

7

8.4

1

8

2ZCO

1

8.3

2

6

8

1

7

2

7.8

2

6

5.9

0

2

3

7.6

1

6

7.1

0

6

4

8.4

3

6

8.1

1

4

4H8E

1

7.8

3

8

7.5

0

8

2

6.2

3

4

6.2

0

8

  1. BE- Binding energy in kcal/mol, HB- Conventional hydrogen bond, Other- Other interactions