Research Article
Pharmacophore Modeling and Docking Studies on Some Nonpeptide-Based Caspase-3 Inhibitors
Table 3
Ligand preparation.
| Compound | Activity | Conformers | Compound | Activity | Conformers |
| 6b | 4.202 | 1 | 19 | 7.678 | 29 | 6c | 4.431 | 1 | 20 | 7.071 | 26 | 6d | 6.678 | 4 | 21 | 7.959 | 9 | 6e | 5.197 | 1 | 22 | 7.959 | 13 | 6f | 5.801 | 1 | 23 | 6.18 | 20 | 6g | 7.357 | 4 | 24 | 7.137 | 12 | 6h | 5.333 | 2 | 25 | 7.432 | 18 | 6i | 5.602 | 2 | 26 | 7.721 | 4 | 6j | 6.337 | 2 | 28 | 7.62 | 5 | 6k | 7.796 | 8 | 29 | 5.638 | 14 | 6l | 4.633 | 7 | 30 | 7.62 | 18 | 6m | 5.26 | 7 | 31 | 8.097 | 8 | 6n | 5.967 | 7 | 32 | 7.658 | 15 | 6o | 7.432 | 16 | 33 | 7.699 | 4 | 6p | 5.091 | 2 | 34 | 8 | 4 | 6q | 5.595 | 2 | 35 | 8.046 | 6 | 6r | 7.824 | 7 | 36 | 7.658 | 3 | 6t | 6.444 | 2 | 37 | 6.391 | 9 | 6u | 7.046 | 16 | 38 | 7.699 | 8 | 6z | 7.796 | 2 | 39 | 7.456 | 3 | 8a | 7.481 | 4 | 40 | 7.77 | 4 | 8b | 7.699 | 92 | 41 | 7.886 | 8 | 8c | 7.678 | 35 | 42 | 7.854 | 6 | 8d | 7.638 | 37 | 43 | 8.097 | 8 | 8e | 7.26 | 24 | 44 | 8.046 | 7 | 8f | 8.398 | 8 | 45 | 8.222 | 8 | 3 | 7.268 | 15 | 46 | 8.222 | 7 | 4 | 7.638 | 17 | 47 | 8.301 | 5 | 5 | 7.387 | 32 | 48 | 8.301 | 29 | 6 | 5.26 | 6 | 49 | 8.523 | 8 | 7 | 7.699 | 8 | 51 | 8.398 | 8 | 8 | 7.495 | 17 | 54 | 7.921 | 39 | 9 | 7.013 | 24 | 55 | 7.745 | 5 | 10 | 7.252 | 14 | 56 | 7.854 | 4 | 11 | 7.237 | 27 | 57 | 7.886 | 5 | 12 | 7.26 | 8 | 58 | 8.523 | 4 | 13 | 7.276 | 41 | 59 | 7.086 | 7 | 14 | 7.62 | 35 | 60 | 7.824 | 4 | 15 | 6.818 | 11 | 61 | 6.394 | 6 | 16 | 6.708 | 56 | 62 | 7.745 | 4 | 18 | 7.523 | 16 | 63 | 5.526 | 3 |
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