Table 4.
Candidates of the bioactive compounds and GtfB protein using molecular docking.
| Compounds | Binding energy (ΔG) Kcal/mol | Inhibitory constant (Ki) µM |
|---|---|---|
| Chlorhexidine (commercial drug) | -16.04 | 1.75 × 10-6 |
| C. citratus | ||
| Luteolin | -9.39 | 0.13 |
| Kaempferol | -9.22 | 0.17 |
| Isocaryophyllene | -8.89 | 0.31 |
| β-Caryophyllene oxide | -8.33 | 0.79 |
| β-Vatirenene | -8.22 | 0.95 |
| S. asper | ||
| 3,3-Methylenebis(4-hydroxybenzaldehyde) | -7.59 | 2.71 |
| Vanillin | -5.72 | 64.17 |
| Palmitic acid | -4.85 | 278.05 |
| S. aromaticom | ||
| Quercetin | -9.27 | 0.16 |
| Kaempferol | -9.22 | 0.17 |
| Rhamnocitrin | -8.73 | 0.40 |
| Copaene | -8.56 | 0.54 |
| Biflorin | -8.30 | 0.83 |
| Gallic acid | -7.59 | 2.71 |
| 2,3,4-Tri-methoxyacetophenone | -6.90 | 8.73 |
| Eugenol | -6.50 | 17.34 |
| Mixed Herbs | ||
| Luteolin | -9.39 | 0.13 |
| Quercetin | -9.27 | 0.16 |
| Kaempferol | -9.22 | 0.17 |
| Rhamnetin | -8.97 | 0.27 |
| β-Vatirenene | -8.22 | 0.95 |
| Gallic acid | -7.59 | 2.71 |
| Chlorogenic acid | -6.77 | 10.94 |
| Quercetin 3′-O-glucuronide | -6.42 | 19.52 |
| Palmitic acid | -4.85 | 278.05 |
| 5-βH-16β-hydroxylkamaloside | – | – |