Table 8.
Average RMSD, ROG, RMSF, SASA, and intramolecular hydrogen bond number of the top-three compounds against LasR of P. aeruginosa following a 100-ns simulation.
| Target | Ligands | RMSD (Å) | RMSF(Å) | ROG (Å) | SASA (Å) | Intramolecular H–Bond |
|---|---|---|---|---|---|---|
| P. aeruginosa LasR + | Apo LasR | 1.48 ± 0.11 | 1.04 ± 0.41 | 15.32 ± 0.07 | 8546.51 ± 204.30 | 83.20 ± 6.20 |
| Cinnamaldehyde | 1.41 ± 0.19 | 1.18 ± 0.59 | 15.36 ± 0.07 | 8680.70 ± 224.56 | 81.44 ± 6.40 | |
| Azithromycin | 1.75 ± 0.24 | 1.29 ± 1.38 | 15.58 ± 0.32 | 9090.31 ± 325.34 | 79.33 ± 6.20 | |
| Phylloquinone | 1.51 ± 0.18 | 1.11 ± 0.57 | 15.57 ± 0.08 | 8623.64 ± 242.77 | 81.24 ± 6.60 | |
| Linoleic acid | 1.87 ± 0.25 | 1.25 ± 0.66 | 15.47 ± 0.09 | 8629.81 ± 239.72 | 79.44 ± 6.50 | |
| Oleic acid | 1.96 ± 0.33 | 1.55 ± 0.64 | 15.36 ± 0.07 | 8729.91 ± 269.80 | 78.05 ± 6.40 |