Research Article
Molecular Modeling Guided Drug Designing for the Therapeutic Treatment of Rheumatoid Arthritis
Table 5
Binding affinities of inhibitors against active sites of respective target proteins.
| | Sr. no. | Ligands | PubChem ID | IL-6 | HLA-DR | CD20 | | Energy score (kcal/mol) | Energy score (kcal/mol) | Energy score (kcal/mol) |
| | 1 | Calycosin 7-O-glucoside | 5318267 | -10.751 | -10.0867 | | | 2 | Ononin | 442813 | -10.1685 | -9.5494 | | | 3 | Ferulic acid | 445858 | -9.6542 | -7.6326 | | | 4 | Senkyunolide I | 11521428 | -9.5790 | -8.4334 | | | 5 | Chloroquine | 2719 | -9.413 | -9.0577 | | | 6 | Angeliferulate | N/A | -9.0491 | -10.9376 | | | 7 | Celecoxib | 2662 | -8.9649 | -8.5187 | | | 8 | Capsaicin | 1548943 | -8.9621 | -9.5142 | | | 9 | Formononetin | 5280378 | -8.3592 | -7.7794 | | | 10 | Bupivacaine | 2474 | -8.0281 | -7.3768 | | | 11 | Angelicide | 5316848 | -7.3918 | -9.1857 | -10.3737 (antibody ofatumumab) | | 12 | Senkyunolide P | 91731751 | -7.3510 | -10.9160 | | | 13 | Senkyunolide G | 10013283 | -7.1097 | -7.4000 | | | 14 | Valerophenone | 66093 | -6.6092 | -6.4327 | | | 15 | Vanillic acid | 8468 | -6.5054 | -8.6943 | |
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