Table 2.
RMSD, RMSF, RoG, SASA, and number of H-bonds of top-ranked compounds against CviR of C. violaceum after 160 ns MD simulation.
| Ligands | RMSD (Å) | RMSF (Å) | RoG (Å) | SASA (Å) | Intramolecular H-bond |
|---|---|---|---|---|---|
| Unbound CviR | 1.49 ± 0.15 | 1.24 ± 0.52 | 16.07 ± 0.09 | 9924.08 ± 242.72 | 91.74 ± 6.62 |
| Coniochaetone A | 2.01 ± 0.31 | 1.23 ± 0.59 | 16.21 ± 0.12 | 9865.82 ± 248.22 | 91.44 ± 6.53 |
| Coniochaetone B | 1.90 ± 0.31 | 1.24 ± 0.66 | 16.13 ± 0.10 | 9837.93 ± 245.79 | 92.70 ± 6.45 |
| Coniochaetone K | 1.77 ± 0.30 | 1.10 ± 0.58 | 16.21 ± 0.10 | 10,050.80 ± 238.61 | 91.82 ± 6.71 |
| Viriditoxin SC-30532 | 1.79 ± 0.22 | 1.26 ± 0.58 | 16.27 ± 0.11 | 10,236.71 ± 271.44 | 93.08 ± 6.76 |
| Citrinin H1 | 1.93 ± 0.34 | 1.27 ± 0.64 | 16.23 ± 0.12 | 10,297.42 ± 264.52 | 86.98 ± 6.49 |
| (3S)-3,8-Dihydroxy-6,7-dimethyl-alpha-tetralone | 2.06 ± 0.36 | 1.44 ± 0.71 | 16.21 ± 16.21 | 10,137.81 ± 320.28 | 89.96 ± 6.65 |
| Azithromycin | 2.09 ± 0.43 | 1.34 ± 0.65 | 16.47 ± 0.12 | 10,388.94 ± 278.36 | 92.57 ± 6.94 |