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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)]