Table 2 Molecular docking scores of compounds 2–5 and 8–11
Compounds | XDH/PDB: 3UNI (A chain) | PPARG/PDB: 3VSO (A chain) | ||||
|---|---|---|---|---|---|---|
Binding Energy with Vina (kcal/mol) | Ki values (μM) with Vina | The number of Hydrogen Bonding | Binding Energy with Vina (kcal/mol) | Ki values (μM) with Vina | The number of Hydrogen Bonding | |
2 | − 10.1 | 0.039505 | 5 | − 8.6 | 0.496769 | 1 |
3 | − 11.3 | 0.005212 | 5 | − 9.4 | 0.128751 | 2 |
4 | − 9.8 | 0.065546 | 3 | − 9.5 | 0.108755 | 2 |
5 | − 9.0 | 0.252902 | 3 | − 9.5 | 0.108755 | 1 |
8 | − 9.4 | 0.128751 | 2 | − 10.3 | 0.028187 | 2 |
9 | − 10.1 | 0.039505 | 4 | − 10.6 | 0.016988 | 3 |
10 | − 9.9 | 0.055367 | 2 | − 8.3 | 0.824244 | 3 |
11 | − 10.9 | 0.010239 | 3 | − 11.1 | 0.007306 | 0 |