Table 2.
Total energy, van der Waals interaction (VDW), hydrogen bonding (Hbond), and Electrostatic energy of tested compounds on interaction with PDB files of target proteins.
| #ligand | Total energy (kcal/mol) | VDW (kcal/mol) | Hbond (kcal/mol) | Elec (kcal/mol) |
|---|---|---|---|---|
| iNOS (PDB ID: 2ORQ)+ | ||||
| Dihydroxycoumarin | -119.35 | -92.42 | -26.93 | 0 |
| Quinine | -119.63 | -102.45 | -17.17 | 0 |
| Scopoletin | -94.82 | -79.07 | -15.75 | 0 |
| Silibinin | -127.29 | -96.73 | -26.14 | 0 |
| COX-2 (PDB ID: 5JVY)+ | ||||
| Dihydroxycoumarin | -101.13 | -85.94 | -15.2 | 0 |
| Quinine | -94.62 | -80.57 | -14.05 | 0 |
| Scopoletin | -82.44 | -74.23 | -8.2 | 0 |
| Silibinin | -126.7 | -102.32 | -24.37 | 0 |
| TNFα (PDB ID: 6MKB)+ | ||||
| Dihydroxycoumarin | -67.97 | -39.68 | -28.29 | 0 |
| Quinine | -68.81 | -58.13 | -10.67 | 0 |
| Scopoletin | -56.35 | -35.69 | -20.66 | 0 |
| Silibinin | -90.21 | -61.03 | -29.18 | 0 |
| Mouse CYP 2E1+ | ||||
| Dihydroxycoumarin | -103.45 | -86.54 | -16.9 | 0 |
| Quinine | -97.41 | -90.41 | -7 | 0 |
| Scopoletin | -81.34 | -64.32 | -17.02 | 0 |
| Silibinin | -120.96 | -88.26 | -32.71 | 0 |
| GSH reductase (PDB ID: 2LV3)+ | ||||
| Dihydroxycoumarin | -89.16 | -71.58 | -17; 58 | 0 |
| Quinine | -98.18 | -92.18 | -6 | 0 |
| Scopoletin | -90.86 | -71; 16 | -19.7 | 0 |
| Silibinin | -124.43 | -101.58 | -22.72 | 0 |
| TNFα receptor (PDB ID: 1XU2)+ | ||||
| Dihydroxycoumarin | -110.86 | -64.9 | -45.95 | 0 |
| Quinine | -100.51 | -90.52 | -9.99 | 0 |
| Scopoletin | -81.08 | -66. 27 | -14.81 | 0 |
| Silibinin | -123.1 | -90.24 | -32.86 | 0 |