Table 2 Ranking of the poses of natural compounds and test set inhibitors (9i and 10i) in the target NF-kappaB p50 both as dimer (p50-p50) and as monomers (p50 A and B). In the docking protocol 1 the similarity scoring algorithm is not used.
Docking protocol 1 | Docking protocol 2 | ||||||
|---|---|---|---|---|---|---|---|
p50-p50 | p50-p50 | p50 (A) | p50 (B) | ||||
Cpd. | G-score | Â | G-Score | Cpd. | G-Score | Cpd. | G-Score |
10i | -5.61 | 21 | -2.34 | 9i | -3.81 | 9i | -2.13 |
15 | -5.50 | 9i | -2.29 | 10i | -2.27 | 10i | -1.43 |
25 | -5.24 | 10i | -2.19 | 21 | -1.40 | 21 | -0.32 |
23 | -4.94 | 18 | -0.50 | 18 | -0.07 | 18 | > 0 |
21 | -4.91 | 23 | -0.05 | 10 | > 0 | 15 | > 0 |
24 | -4.74 | 20 | > 0 | 23 | > 0 | 23 | > 0 |
9i | -4.44 | 15 | > 0 | 7 | > 0 | 24 | > 0 |
10 | -4.40 | 25 | > 0 | 8 | > 0 | 10 | > 0 |
20 | -4.37 | 24 | > 0 | 20 | > 0 | 23 | > 0 |
7 | -4.28 | 10 | > 0 | 15 | > 0 | 20 | > 0 |
22 | -4.13 | 16 | > 0 | 25 | > 0 | 16 | > 0 |
16 | -3.48 | 7 | > 0 | 24 | > 0 | 7 | > 0 |
19 | -3.71 | 22 | > 0 | 13 | > 0 | 8 | > 0 |
2 | -3.39 | 19 | > 0 | 12 | > 0 | 2 | > 0 |
27 | -3.09 | 4 | > 0 | 16 | > 0 | 22 | > 0 |
5 | -3.05 | 2 | > 0 | 6 | > 0 | 4 | > 0 |
26 | -2.89 | 5 | > 0 | 9 | > 0 | 1 | > 0 |
18 | -2.69 | 27 | > 0 | 11 | > 0 | 19 | > 0 |
14 | -2.47 | 26 | > 0 | 2 | > 0 | 14 | > 0 |
4 | -2.00 | 14 | > 0 | 3 | > 0 | 5 | > 0 |