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Table 3 Gibbs free energy changes (rG in kJ/mol) of scavenging HOO· radical by curcumin derivatives at the B3LYP/6-311G*/6-31G* level in vacuum and water

From: Molecular design of curcumin analogues with potent antioxidant properties and thermodynamic evaluation of their mechanism of free radical scavenge

Comp No.

HAT

SET-PT

SPLET

rGBDE

rGAIP

rGPDE

rGPA

rGETE

Gas

Water

Gas

Water

Gas

Water

Gas

Water

Gas

Water

MCC 007 4-OH

15.26

14.02

515.49

− 74,398.17

− 500.23

74,412.20

− 256.59

− 63.66

271.85

77.68

MCC 007 16-OH

− 12.23

− 21.47

446.15

− 74,378.17

− 458.38

74,356.69

− 266.77

− 87.97

254.55

66.50

MCC 009 4-OH

13.40

14.99

510.37

− 74,382.92

− 496.98

74,397.91

− 255.22

− 62.98

268.62

77.97

MCC 009 16-OH

38.915

27.49

521.87

− 74,316.63

− 482.96

74,344.12

− 249.13

− 51.95

288.05

79.44

MCC 009 19-OH

− 58.18

− 73.77

611.48

− 74,305.49

− 669.66

74,231.72

− 271.40

− 73.09

213.22

− 0.69

MCC 015 3-OH

− 56.26

− 64.79

617.34

− 74,302.19

− 673.60

74,237.39

− 274.86

− 94.48

218.60

29.69

MCC 015 4-OH

10.93

0.16

527.23

− 74,273.80

− 516.30

74,273.96

− 275.15

− 87.29

286.08

87.45

MCC 015 16-OH

− 13.36

− 18.06

446.92

− 74,394.81

− 460.27

74,376.75

− 270.69

− 86.79

257.33

68.73