Table 2.
Results of molecular docking study of the synthesized N-substituted-4-phenothiazine-chalcones on AChE (1DX6) and BACE-1 (5HU1).
| Comp. | pIC50 (AChE) | pIC50 (BACE-1) | Docking Score (kJ·mol−1) (AChE: 1DX6) |
Docking Score (kJ·mol−1) (BACE-1: 5HU1 chain A, B) |
||
|---|---|---|---|---|---|---|
| Obs. * | Pred. | Obs. * | Pred. | |||
| AC1 | 4.47 ± 0.02 | 4.80 | 5.20 ± 0.03 | 6.52 | −25.83 | −17.82; −17.69 |
| AC2 | 4.51 ± 0.03 | 4.74 | 5.52 ± 0.00 | 7.38 | −26.03 | −17.22; −17.81 |
| AC3 | 4.94 ± 0.05 | 4.74 | 5.35 ± 0.04 | 7.37 | −27.67 | −16.28; −15.37 |
| AC4 | 5.44 ± 0.08 | 4.71 | 6.81 ± 0.09 | 8.49 | −24.49 | −16.71; −13.92 |
| AC5 | 4.22 ± 0.01 | 4.82 | 5.91 ± 0.04 | 7.25 | −17.71 | −20.77; −16.87 |
| AC6 | 4.70 ± 0.03 | 4.83 | 6.30 ± 0.00 | 7.68 | −25.45 | −18.79; −16.73 |
| AC7 | 4.39 ± 0.03 | 4.76 | 6.35 ± 0.04 | 7.63 | −17.94 | −19.51; −16.85 |
| AC8 | 4.80 ± 0.03 | 4.82 | 5.53 ± 0.01 | 7.15 | −26.27 | −20.36; −16.81 |
| AC9 | 4.60 ± 0.01 | 4.76 | 5.43 ± 0.02 | 7.12 | −27.80 | −20.97; −18.06 |
| AC10 | 4.61 ± 0.02 | 4.81 | 5.70 ± 0.05 | 7.28 | −27.30 | −22.51; −20.81 |
| AC11 | 3.73 ± 0.01 | 4.59 | 6.40 ± 0.00 | 7.99 | −25.33 | −19.35; −16.41 |
| AC12 | 5.96 ± 0.10 | 4.81 | 6.46 ± 0.05 | 8.08 | −22.15 | −18.25; −16.18 |
| AC13 | 4.93 ± 0.02 | 4.63 | 5.52 ± 0.03 | 7.20 | −23.30 | −11.50; −14.09 |
| Galantamine | 5.90 ± 0.04 | 5.14 | - | - | −28.53 | - |
| Verubecestat | - | - | - | 7.66 | - | −24.95; −22.43 |
| Quercetin | - | - | 5.02 ± 0.02 | 5.24 | - | −22.23; −23.95 |
Comp.: Compound, Obs.: Observed, Pred.: Predicted. * Reported with standard deviation (SD).