Table 7. Docking score and predicted activity of AT1R protein. Predicted activity was calculated using the equation Y=−10.26x−1.717, 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 | −8.00 | −1216.95 | −60.37 | 5.85 |
| Lead 2 | −5.98 | −1651.27 | −64.82 | 6.31 |
| Lead 3 | −7.85 | −1839.33 | −85.01 | 8.45 |
| Lead 4 | −7.32 | −4138.87 | −88.23 | 8.79 |
| Lead 5 | −7.30 | −1321.34 | −74.50 | 7.34 |