Table 3. Molecular docking to IDO, re-ranking scores and hydrogen bond energy of antidepressant and anti-inflammatory drugs.
| Drugs | Docking score (Kcal/mol) | Re-ranking score | Log P | M Wt | Torsion number | HBA | HBD | HBE |
|---|---|---|---|---|---|---|---|---|
| Antidepressants | ||||||||
| Venlafaxine | 8082.72 | 147.007 | 2.74 | 277.4 | 5 | 3 | 1 | 0 |
| Tianeptine | 6083 | 199 | 2.87 | 437 | 8 | 5 | 3 | −2.79 |
| Amoxepine | 7009.3 | 92.185 | 3.08 | 313.7 | 1 | 3 | 1 | −2.5 |
| Paroxetine | 5965.4 | 43.924 | 3.15 | 329.3 | 4 | 4 | 1 | −0.503 |
| Moclobemide | 4940 | −30.27 | 1.45 | 268.07 | 4 | 3 | 1 | −1.3 |
| Fluvoxamine | 4996.81 | 14.308 | 2.8 | 318.33 | 9 | 4 | 2 | −1.98 |
| R Ketamine | 9074.58 | 74.9601 | 3.1 | 237.72 | 2 | 0 | 0 | 0 |
| Ketamine HCl | 8081.89 | 90.2596 | 3.1 | 237.72 | 2 | 0 | 0 | 0 |
| Anti-inflammatory | ||||||||
| Aspirin | −110.253 | −95.3902 | 1.24 | 179.14 | 3 | 3 | 1 | −1.5 |
| Salicylate | −66.6195 | −52.8284 | -1.43 | 138 | 0 | 3 | 1 | −2.5 |
| Mefenamic acid | −115.731 | −95.9268 | 3.84 | 240 | 2 | 2 | 1 | −1.5 |
| Indomethacin | −161.647 | −118.1 | 3.53 | 356.7 | 4 | 4 | 1 | −4.16 |
| Celecoxib | 8011.03 | 77.4999 | 3.5 | 381.4 | 4 | 7 | 1 | −0.419 |
| Diclofenac | −147.324 | −115.0 | 4.14 | 296.14 | 5 | 2 | 0 | 0 |
| 3-Hydroxy | 3074.14 | 107.33 | 4 | 312.14 | 4 | 4 | 3 | −1.606 |
| 4-Hydroxy | 2025.25 | 50.9426 | 3.7 | 312.14 | 4 | 4 | 3 | −6.8767 |
| 4,5-Dihydroxy | 3047.71 | 82.6072 | 4.14 | 328.15 | 4 | 2 | 0 | −6.47 |
Abbreviations: HBA, hydrogen bond acceptor; HBD, hydrogen bond donor; HBE, hydrogen bond energy (kcal/mol)