Table 6. Docking score and predicted activity of ETA protein. Predicted activity was calculated using the equation Y=−9.470x−5.020, where Y is the activity and x is the ΔGbind. The equation was derived from the correlation equation of experimentally predicted activity and ΔGbind of the compounds studied for QSAR analysis.
| Compound name | Docking score | QM/MM Energy (kcal/mol) | MM/GBSA (kcal/mol) | Predicted activity |
|---|---|---|---|---|
| Lead 1 | −7.52 | −1216.96 | −78.18 | 7.45 |
| Lead 2 | −9.31 | −1651.27 | −76.15 | 7.25 |
| Lead 3 | −7.51 | −1839.31 | −88.57 | 8.47 |
| Lead 4 | −7.96 | −4134.87 | −84.92 | 8.11 |
| Lead 5 | −7.42 | −1321.34 | −71.75 | 6.83 |