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Table 5 Result of P450 metabolism site prediction. Atoms are ranked on the basis of lowest enzyme score which means the highest probability of being catalyzed by enzyme. Enzyme Score: Energy - 8*A - 0.04*SASA. A: Accessibility (not shown) is the relative distance of an atom from the center of molecule. Energy: approximate activation energy required for CYP active site to catalyze particular atom. SASA: solvent accessible surface area means local accessibility of atom. 2DSASA: value calculated from molecular topology

From: In silico investigations on curcuminoids from Curcuma longa as positive regulators of the Wnt/β-catenin signaling pathway in wound healing

Compounds

Enzymes

Ranking

Atom

Enzyme score

Energy

2DSASA

Curcumin I

CYP3A4

1

C.13

43.6

48.5

22.4

2

C.26

51.6

62.2

64.3

3

C.23

66.5

74.1

27.8

CYP2D6

1

C.1

59.6

62.2

64.3

2

C.13

74.5

48.5

22.4

3

C.22

89.5

77.2

28.6

CYP2C9

1

C.1

59.6

62.2

64.3

2

C.13

71.3

48.5

22

3

C.22

87.9

77.2

28.6

Curcumin II

CYP3A4

1

C.13

43.6

48.5

22.4

2

C.1

51.6

62.2

64.3

3

C.6

66.5

74.1

27.8

CYP2D6

1

C.1

59.6

62.2

64.3

2

C.13

74.5

48.5

22.4

3

C.22

89.3

77.2

31.3

CYP2C9

1

C.1

59.6

62.2

64.3

2

C.13

71.3

48.5

22

3

C.22

87.7

77.2

31.3

Curcumin III

CYP3A4

1

C.11

43.6

48.5

22.4

2

C.2

68.9

77.2

31.3

3

C.1

73.2

80.8

28.6

CYP2D6

1

C.11

74.5

48.5

22.4

2

C.2

89.3

77.2

31.3

3

C.1

99.8

80.8

 

CYP2C9

1

C.11

71.3

48.5

22.4

2

C.2

87.7

77.2

31.3

3

C.1

97.4

80.8

28.6