Table 2. Docking score of compounds with various targets.
| Compound | PubChem CID | Binding affinity (kcal/mol) | ||
|---|---|---|---|---|
|
C. violaceum
(CviR) |
P. aeruginosa
(LasR) |
P. aeruginosa
(PqsR) |
||
| (Natural ligand)
Autoinducer # |
C6-HSL: 3462373
C12-HSL: 3246941 PQS: 2763159 |
-7.6 | -7.2 | -6.2 |
| Acacetin | 5280442 | -9.0 | -5.9 | -6.9 |
| Benzoic acid | 243 | -7.1 | -6.1 | -5.0 |
| Catechin | 73160 | -8.5 | -9.8 | -6.8 |
| Chlorogenic acid | 1794427 | -7.3 | -5.7 | -7.5 |
| Cinnamic acid | 444539 | -7.1 | -6.9 | -4.7 |
| Coumaric acid | 637542 | -6.4 | -7.1 | -5.3 |
| Ellagic acid | 5281855 | -6.8 | -8.8 | -6.6 |
| Ferulic acid | 445858 | -6.4 | -7.5 | -5.7 |
| Gallic acid | 370 | -5.9 | -6.3 | -5.8 |
| Genistein | 5280961 | -6.3 | -9.4 | -6.5 |
| Kaempferol | 5280863 | -6.8 | -7.2 | -6.9 |
| Pedunculagin | 442688 | -7.6 | -6.4 | -8.1 |
| Punicalagin | 44584733 | -7.0 | -7.4 | -9.3 |
| Punicalin | 5388496 | -7.4 | -6.9 | -8.3 |
| Pyrogallol | 1057 | -5.2 | -6.1 | -5.1 |
| Quercetin | 5280343 | -8.5 | -9.9 | -7.2 |
| Rutin | 5280805 | -7.3 | -6.7 | -8.2 |
#C6-HSL autoinducer of C. violaceum, C12-HSL autoinducer of Las QS system of P. aeruginosa, and PQS quinolone signal of PQS system of P. aeruginosa were used for docking as control.