Table 1.
The docking results based on the binding free energy of QC and specific drugs docked into the involved proteins of the NF-κB signaling pathway using Autodock and Molegro software.
| KEGG entry | PDB ID | QC (PubChem ID 5,280,343) | PubChem ID of Inhibitors | Inhibitors | ||||
|---|---|---|---|---|---|---|---|---|
| Molegro (MolDock Score (Kcal/mol)) | Autodock (kcal/mol) | Molegro (MolDock Score (Kcal/mol)) | Autodock (kcal/mol) | |||||
| 1 | IKK | K07209 | 4KIK | − 87.3986 | − 9.046 | TPCA-1 (9,903,786) | − 85.6963 | − 8.456 |
| NF-κB Activation Inhibitor VI (BOT-64) (13925917) | − 77.3693 | − 7.675 | ||||||
| Amlexanox (2161) | − 76.9988 | − 8.234 | ||||||
| 4-Amino-[2,3′-bithiophene]-5-carboxamide (2807869) | − 84.234 | − 7.564 | ||||||
| IKK Inhibitor VII (9549298) | − 86.3455 | − 8.487 | ||||||
| 2 | NF-κB | K02580 | 1NFK | − 98.4567 | − 8.982 | BAY 11-7082 (5353432) | − 83.4563 | − 8.102 |
| QNZ (EVP4593) (509554) | − 109.3254 | − 9.340 | ||||||
| LY294002 (3973) | − 92.4356 | − 8.457 | ||||||
| Wortmannin (312145) | − 110.4356 | − 9.124 | ||||||
| Mesalamine (4075) | − 106.9831 | − 9.342 | ||||||
| 3 | BACE1 | K 23621 | 5UX4 | − 98.5423 | − 9.34 | Verubecestat (51352361) | − 94.5234 | − 8.78 |
| AMG-8718 (45254510) | − 91.7643 | − 9.123 | ||||||
| LY2811376 (44251605) | − 76.4532 | − 7.453 | ||||||
| Lanabecestat (67979346) | − 95.7643 | − 9.135 | ||||||
| 4 | TNF-α | K7124 | 2AZ5 | − 99.5432 | − 9.424 | Etanercept (7847807) | − 120.4532 | − 11.234 |
| Infliximab (17396768) | − 110.3464 | − 10.453 | ||||||
| Golimumab (135329319) | − 98.4356 | − 9.456 | ||||||
| Certolizumab (135347437) | − 97.5463 | − 8.698 | ||||||
| Adalimumab (135335742) | − 95.3421 | − 8.432 | ||||||
| 5 | TRAF6 | K03175 | 4z8m | − 96.4532 | − 8.3424 | AC1LL9Z5 (1061998) | − 98.3425 | − 9.0982 |
| C25-140 (386330971) | − 100.3453 | − 9.431 | ||||||
| CD40-TRAF6 signaling inhibitor (91714451) | − 101.9824 | − 10.425 | ||||||