Skip to main content

Table 3 The interactions of sydnones 3758 and 6163 and celecoxib with Arg513 of COX-2 binding site

From: Discovery of Bis-sydnone styryl ketone as a selective cyclooxygenase-2 inhibitor

Compound

Interaction type

Distance (Å)

37

π-cation

5.91

38

Positive charge

NA

39

Positive charge

NA

40

Positive charge

NA

41

π-cation

6.02

42

π-cation, π-π stacking

5.76, 5.38

43

π-cation

6.39

44

π-cation, π-π stacking

5.75, 5.36

45

π-cation

6.01

46

Positive charge

NA

47

π-cation

6.48

48

π-cation

6.21

49

Positive charge

NA

50

Positive charge, hydrogen bond

NA, 3.09

51

Positive charge, hydrogen bond

NA, 2.68

52

Positive charge, hydrogen bond

NA, 3.07

53

Positive charge, hydrogen bond

NA, 3.08

54

Positive charge, hydrogen bond

NA, 2.62

55

π-cation

6.35

56

salt bridge

4.75

57

salt bridge

4.50

58

π-cation

6.52

61

π-cation

6.01

62

π-cation

6.04

63

Positive charge

NA

Celecoxib

Positive charge

NA

  1. NA not available