Table 2.
Docking results of the top-ranked 11 compounds resulted from database screening by the established pharmacophore model for fungal chorismate mutase inhibitors.
| Compounds | RMSD (Ǻ) | C. albicans | C. parapsilosis | A. niger | T. rubrum | ||||
|---|---|---|---|---|---|---|---|---|---|
| ΔG (Kcal/mol) | Clash score | ΔG (Kcal/mol) | Clash score | ΔG (Kcal/mol) | Clash score | ΔG (Kcal/mol) | Clash score | ||
| Compound 1 | 0.95 | −27.18 | 5.75 | −28.13 | 5.30 | −26.93 | 4.62 | −24.91 | 5.52 |
| Compound 2 | 0.86 | −31.46 | 6.11 | −30.45 | 4.56 | −28.17 | 3.36 | −26.99 | 3.44 |
| Compound 4 | 0.82 | −29.19 | 5.85 | −19.11 | 4.82 | −29.15 | 3.65 | −26.35 | 3.49 |
| Compound 5 | 0.98 | −21.35 | 7.24 | −19.89 | 5.60 | −27.56 | 4.84 | −23.68 | 3.30 |
| Compound 7 | 0.96 | −28.73 | 6.95 | −20.05 | 4.90 | −26.95 | 5.28 | −27.00 | 4.08 |
| Compound 9 | 0.72 | −31.65 | 4.28 | −30.85 | 4.18 | −30.89 | 3.25 | −28.45 | 3.85 |
| Compound 10 | 0.75 | −31.45 | 4.30 | −31.11 | 4.56 | −31.02 | 3.33 | −28.70 | 3.75 |
| Compound 12 | 0.84 | −19.85 | 8.40 | −20.85 | 4.25 | −19.85 | 4.51 | −23.27 | 4.73 |
| Compound 13 | 0.65 | −38.91 | 4.15 | −35.14 | 4.45 | −31.55 | 3.46 | −29.08 | 3.81 |
| Compound16 | 1.01 | −16.85 | 5.21 | −17.65 | 4.45 | −15.65 | 4.25 | −25.68 | 5.60 |
| Compound 20 | 1.00 | −14.97 | 9.80 | −17.19 | 6.08 | −19.86 | 4.51 | −18.20 | 4.85 |
| Endo-oxabicyclic transition-state analogue | −40.52 | 2.59 | −38.31 | 2.54 | −31.53 | 3.92 | −33.16 | 4.87 | |
Docking was done by Leadit 2.1.8. The free energy of binding is represented by ΔG (Kcal/mol).