Table 5.
HADDOCK score between identified polyphenols by LC–MS/MS with selected signalling protein molecules
| Polyphenol | HADDOCK score (a.u.) | |||||
|---|---|---|---|---|---|---|
| p38α | JNK | ERK | NF-κB | PKCα | Calmodulin-1 | |
| 3,5-Di-O-caffeoylquinic acid | 9.6 ± 2.8 | 15.3 ± 6.7 | -7.5 ± 2.5 | 25.7 ± 4.6 | 44.9 ± 5.1 | 23.8 ± 0.9 |
| Caffeic acid | 28.7 ± 6.4 | 37.7 ± 3.8 | 27.9 ± 3.0 | 41.7 ± 9.3 | 84.0 ± 5.2 | 59.7 ± 1.9 |
| Caffeoyl-D-glucose | 18.1 ± 2.2 | 29.2 ± 3.3 | 23.3 ± 1.3 | 34.3 ± 8.9 | 68.6 ± 9.1 | 41.2 ± 3.5 |
| Catechin | 18.1 ± 7.2 | 32.9 ± 1.2 | 25.5 ± 6.0 | 41.5 ± 2.9 | 73.1 ± 7.7 | 47.3 ± 4.7 |
| Chicoric acid | 1.7 ± 5.9 | 23.9 ± 7.2 | 2.9 ± 7.5 | 23.5 ± 14.6 | 58.6 ± 5.5 | 30.3 ± 10.5 |
| Ferulic acid | 24.4 ± 5.8 | 39.8 ± 4.4 | 31.8 ± 7.2 | 39.9 ± 5.3 | 98.1 ± 0.9 | 59.7 ± 3.5 |
| Hydroxycinnamic acid | 18.3 ± 1.0 | 43.7 ± 4.6 | 26.2 ± 8.2 | 42.4 ± 11.7 | 93.9 ± 12.7 | 60.9 ± 5.1 |
| Kaempferol | 18.0 ± 2.0 | 65.2 ± 4.9 | 46.0 ± 4.7 | 58.7 ± 12.7 | 99.3 ± 10.0 | 65.1 ± 4.7 |
| Myricetin | 6.0 ± 1.7 | 29.7 ± 3.1 | 22.4 ± 7.0 | 33.2 ± 5.6 | 73.6 ± 9.1 | 41.8 ± 4.7 |
| Naringenin | -0.5 ± 9.7 | 34.0 ± 5.4 | 26.1 ± 5.4 | 45.8 ± 6.9 | 77.6 ± 19.3 | 44.1 ± 5.9 |
| Phloroglucinol | 38.6 ± 4.3 | 63.4 ± 4.0 | 42.9 ± 2.2 | 47.0 ± 13.6 | 96.3 ± 11.2 | 66.9 ± 7.0 |
| Quercetin 3'-methyl ether 3-(4''-sulfatorutinoside) | 16.7 ± 14.6 | 30.6 ± 2.5 | 2.8 ± 3.0 | 27.0 ± 6.8 | 55.9 ± 8.5 | 36.6 ± 7.4 |
| Quercetin glucoside | -5.1 ± 5.6 | 24.7 ± 4.7 | 0.2 ± 2.6 | 22.0 ± 9.6 | 43.0 ± 8.9 | 13.3 ± 9.1 |
| Quinic acid | 26.2 ± 4.7 | 54.0 ± 5.5 | 27.6 ± 5.2 | 47.7 ± 3.3 | 93.5 ± 5.0 | 64.0 ± 4.2 |
| Syringic acid | 24.6 ± 5.8 | 50.9 ± 10.7 | 35.7 ± 8.7 | 45.4 ± 3.2 | 90.7 ± 21.6 | 66.2 ± 11.3 |
| Xylopyranosyl quercetin | 2.8 ± 4.3 | 21.3 ± 5.1 | 11.3 ± 2.3 | 29.3 ± 5.1 | 53.5 ± 12.8 | 26.7 ± 5.0 |