Table 4 Gold fitness score of novel 1,2,3-triazoles (13a–q)
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 |