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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.

From: Docking of molecules identified in bioactive medicinal plants extracts into the p50 NF-kappaB transcription factor: correlation with inhibition of NF-kappaB/DNA interactions and inhibitory effects on IL-8 gene expression

Docking protocol 1 Docking protocol 2
p50-p50 p50-p50 p50 (A) p50 (B)
Cpd. G-score   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