Table 5.
Results from molecular docking of structures of LasR protein of P. aeruginosa PAO1 with selected compounds.
| Compound | Pubchem CID | Structures of LasR protein of P. aeruginosa PAO1 | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2UV0 | 6D6A | 6D6L | 6D6O | 6D6P | ||||||||||||
| Binding residue | Score | Rank | Binding residue | Score | Rank | Binding residue | Score | Rank | Binding residue | Score | Rank | Binding residue | Score | Rank | ||
| 3-oxo-C12-HSL | 3246941 | Y56, T75, S129 | -81.85 | 1 | Y56, S129 | -75.07 | 1 | Y56, W60, D73 | -76.40 | 2 | Y56, S129 | -76.80 | 2 | T75, T115, S129 | -78.90 | 2 |
| Quercetin aglycone | 5280343 | T75, T115, L125, S129 | -61.09 | 2 | T75, Y93, L110, T115, S129 | -70.07 | 3 | R61, D65, T75, T115, S129 | -70.37 | 3 | R61, D65, T75, T115, S129 | -69.56 | 3 | R61, D65, T75, T115, S129 | -67.13 | 3 |
| Quercetin 3-β-D-glucoside | 5280804 | Y47, W60, Y64, T75, V76, T115, L125, S129 | -47.80 | 3 | G38, R61, T75, T115, A127, S129 | -71.21 | 2 | Y47, R61, Y64, D65, T75, T115, S129 | -88.24 | 1 | Y47, R61, Y64, D65, T115, S129 | -84.24 | 1 | Y47, R61, Y64, D65, T115, S129 | -81.89 | 1 |
| Furanone C-30 | 10131246 | T75, T115, S129 | -37.88 | 4 | T75, T115, S129 | -38.08 | 4 | T75, T115, S129 | -45.78 | 4 | T75, T115, S129 | -46.44 | 4 | T75, T115, S129 | -44.87 | 4 |
Amino acid residues that bind only to the glucoside structure of quercetin 3-β-D-glucoside are in bold.