MOLECULAR DOCKING STUDIES OF N-(2-BENZOYLPHENYL)-L-TYROSINE DERIVATIVES WITH ANTI-DIABETIC ACTIVITY OF TYPE 2 DIABETES

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TABLE 2: GLIDE SCORE, NUMBER OF HYDROGEN BOND AND AMINO ACIDS INVOLVED IN HYDROGEN BOND INTERACTION

Molecule

Activity     (pKi)

Glide score


No. of H- bonds

Amino acids (Bond length Å)

1

8.83

-5.87

1

Glu 295(1.230)

2

8.57

-3.60

-

-

3

8.58

-4.46

1

Glu 295(1.252)

4

8.29

-5.50

2

Leu 333(0.946), Ser 332(1.090)

5

8.65

-5.22

1

Glu 295(1.230)

6

8.57

-6.65

3

Leu 330(1.344), Arg 288(1.338), H2O 559(1.00)

7

8.55

-5.45

2

Leu 330(1.537), Arg 288(1.019)

8

8.76

-4.35

3

Gly 344(1.456), Arg 288(1.536), H2O 559(1.08)

9

8.64

-4.71

1

Phe 368(1.538)

10

8.25

-5.79

3

Arg 288(1.538, 1.341), H2O 559(1.089)

11

7.27

-4.19

3

Arg 288(1.008), H2O 559(1.00), H2O 548(1.001)

12

7.18

-2.486

3

Arg 288(1.008),Ser 288( 0.946), H2O 548(1.001)

13

7.31

-6.04

2

Arg 288 (1.008), H2O 559(0.999)

14

8.19

-5.77

1

Arg 288 (1.008)

15

5.81

-2.09

1

Arg 288 (1.008)

16

8.39

-4.23

1

Arg 288(1.008)

17

7.40

-4.62

2

Arg 288 (1.008), H2O 559(0.999)

18

8.56

-6.91

3

Leu 333 (1.091), Arg 288(1.008). H2o 559(1.23)

19

8.63

-6.32

3

Arg 288 (1.008), Tyr 327 (1.000),                  H2O 548(1.001)

20

8.49

-4.82

1

Arg 288(1.008)

21

8.83

-4.90

-


22

7.87

-1.44

3

Glu 343(1.001), Arg  288(1.008), H2O 559(1.00)

23

8.06

-5.22


-


24

7.63

-7.67

3

Leu 333 (1.091), Arg 288(1.008). H2O 559(1.00)

25

8.59

-4.51

1

Arg 288(1.008)

26

8.01

-4.82

1

Lys 230(1.015)

27

6.81

-6.18

2

Arg 288(1.008), H2O 559(1.000)

28

7.37

-4.15

2

Arg 288(1.008), H2O 548(1.000)

29

8.94

-5.31

2

Arg 288(1.008), H2O 559(1.000)

30

8.38

-5.89

3

Ser 332(0.946), Arg 288(1.008), H2O 559(1.00)

31

6.19

-3.93

1

H2O 559(1.000)

32

7.81

-8.39

3

Glu 343 (1.250, 1.230), H2O 548(1.000)

33

8.47

-6.34

3

Arg 288(1.008), Leu 330(1.00), Asp 381(1.251)

34

6.09

-0.84

4

Arg 288(1.008), H2O 559(1.000)

35

5.94

-7.96

1

Leu 228(1.232)

36

8.49

-5.07

2

Arg 288(1.008), Lys 354(1.538)

37

8.79

-5.41

2

Ser 332 (0.946), Asp 381(1.250)

38

6.720

-5.52

2

Ser 382(1.091), Asp 381(1.091)

39

9.03

-5.81

1

Lys 230(1.010)

40

8.74

-5.66

1

Glu 295(1.253)

41

5.5

-5.42

1

Arg 288(1.008)

42

7.81

-5.88

1

Arg 288(1.008)

43

6.60

-3.63

-

-

44

8.43

-4.87

2

Leu 228(1.232), H2O 559(1.001)

45

8.52

-5.80

2

Arg 234(1.339), Lys 230(1.424)

46

8.62

-5.89

2

Arg 288(1.008), H2O 548(1.000)

47

9.01

-5.51

2

Arg 288(1.008), H2O 548(1.000)

48

7.93

-4.16

2

Arg 288(1.008), H2O 548(1.000)

49

5.88

-6.86

3

Asp381(1.251), Ser 332(0.946), Met 329(1.228)

50

6.12

-6.47

2

Asp381(1.251), Ser 332(0.946)

51

5.71

-5.94

1

Ser 302(1.415)

52

5.5

-8.00

1

Asp381(1.251)

53

5.50

-7.44

3

Arg 288(1.008), Glu 369(1.091), H2O 548(1.00)

54

5.5

-6.39

2

Asp 381(1.251), Ser 332(0.946)

55

6.1

-7.26

3

Arg 288(1.008), Glu 369(1.091), H2O 548(1.00)

56

6.79

-5.32

1

Leu 228(1.232)

57

5.50

-6.39

2

Arg 288(1.008), Leu 333(1.464)

58

5.50

-3.79

3

Arg 288(1.008), Glu 295(1.0), H2O(1.252)

59

5.50

-6.63

1

Ser 302 (1.415)

60

5.50

-5.73

3

Arg 288(1.338, 1.008), Leu 330(1.537)

61

5.90

-6.32

2

Arg 288 (1.008, 1.010)

62

6.79

-2.32

3

Ser 332(0.946), Leu 340(1.09), Arg 288(1.008)

63

7.29

-6.02

3

Leu 330(1.537), Arg 288(1.008), H2O559(1.000)

64

8.19

-4.45

1

Glu 295(1.230)

65

8.28

-6.49

4

Arg 288(1.008, 1.001), Glu 295(1.235), H2O 559(1.000)


66

8.85

-8.30


 

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