The best docking scores of compounds 1–8 and positive drugs into active site of iNOS, TNF-α, and COX-2 proteins.
| Comp | Binding energy (kcal mol−1) | ||
|---|---|---|---|
| iNOS | TNF-α | COX-2 | |
| 1 | −6.75 | −6.49 | +90.84 |
| 2 | −6.90 | −7.55 | +56.32 |
| 3 | −7.17 | −7.64 | +58.30 |
| 4 | −6.43 | −7.81 | +55.54 |
| 5 | −6.57 | −7.51 | +59.33 |
| 6 | −6.82 | −6.33 | +19.94 |
| 7 | −7.41 | −6.35 | +16.60 |
| 8 | −8.00 | −6.15 | +20.04 |
| S71a | −7.71 | — | — |
| 307a | — | −8.62 | — |
| Celecoxiba | — | — | −11.12 |
a
Original inhibitors S71, 307, and celecoxib were used to be positive drugs and locate active site of iNOS (4CX7), TNF-α (2AZ5), and COX-2 (3LN1) proteins.21–23