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Table 3 Chem score of novel 1,2,3-triazoles (13aq)

From: Synthesis, anti-inflammatory, bactericidal activities and docking studies of novel 1,2,3-triazoles derived from ibuprofen using click chemistry

Compound

Score

DG

S(hbond)

S(metal)

S(lipo)

DE(clash)

DE(int)

13a

33.75

−38.96

1.77

0.00

290.03

0.79

4.43

13b

32.60

−36.75

2.67

0.00

244.12

0.75

3.40

13c

40.43

−45.28

1.94

0.00

342.10

0.75

4.10

13d

33.17

−37.99

2.69

0.00

251.40

2.10

2.72

13e

36.23

−40.09

3.56

0.00

246.17

0.11

3.75

13f

31.89

−35.41

2.70

0.00

229.21

0.09

3.43

13g

38.65

−42.06

3.58

0.00

257.62

1.20

2.20

13h

36.19

−40.46

3.52

0.00

246.84

2.42

1.85

13i

38.03

−42.37

3.58

0.00

260.74

1.87

2.47

13j

36.76

−40.21

2.34

0.00

277.60

0.28

3.18

13k

38.84

−41.32

2.98

0.00

267.56

0.08

2.40

13l

38.17

−41.17

1.94

0.00

297.19

0.47

2.52

13m

33.96

−40.00

2.91

0.00

265.74

2.71

3.32

13n

35.60

−39.63

2.61

0.00

271.34

0.05

3.99

13o

35.66

−38.89

2.39

0.00

277.42

0.46

2.76

13p

39.07

−47.49

2.12

0.00

346.07

3.77

4.65

13q

38.39

−42.34

3.52

0.00

261.98

0.56

3.39

Ibuprofen

21.39

−22.32

2.05

0.00

132.11

0.10

0.84

  1. Chem score = ΔG binding + P clash + C internal P internal + (C covalent P covalent + P constraint)
  2. Score = −[DG + DE(clash) + DE(int)]