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Table 4 Gold fitness 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 Fitness S(hb_ext) S(vdw_ext) S(hb_int) S(vdw_int)
13a 45.77 1.16 43.59 0.00 −15.31
13b 57.40 7.50 47.91 0.00 −15.97
13c 54.17 4.29 56.67 0.00 −28.04
13d 55.57 12.48 44.01 0.00 −17.43
13e 51.45 5.51 44.29 0.00 −14.96
13f 58.76 7.97 46.45 0.00 −13.09
13g 60.01 6.00 48.17 0.00 −12.22
13h 56.08 9.08 47.70 0.00 −10.33
13i 56.08 4.69 47.22 0.00 −13.53
13j 55.11 7.17 45.42 0.00 −14.52
13k 52.03 5.07 44.07 0.00 −13.63
13l 54.78 6.10 49.52 0.00 −19.42
13m 62.06 13.54 51.06 0.00 −21.69
13n 60.05 10.71 48.89 0.00 −17.88
13o 70.31 13.07 53.66 0.00 −16.55
13p 53.70 6.05 48.38 0.00 −18.86
13q 53.01 4.73 45.93 0.00 −14.87
Ibuprofen 41.19 5.84 27.89 0.00 −3.00