Table 2.
Calculated thermodynamic parameters for complexation of ligands by docking method
| No | Compounds |
AChE
|
BchE
|
Urease
|
Tyrosinase
|
||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| VdW | es | DockS | VdW | es | DockS | VdW | es | DockS | VdW | es | DockS | ||
| 1 | Rosmarinic Acid | -40.33 | -1.49 | -41.82 | -38.98 | -5.17 | -44.157 | -7.23 | -0.85 | -8.14 | -29.23 | -0.29 | -29.52 |
| 2 | Salvigenin | -29.39 | -1.75 | 31.14 | -47.09 | -13.68 | -60.27 | -15.25 | 1.18 | 16.43 | 16.13 | -1.12 | -17.25 |
| 3 | Salvianolic Acid B | -13.51 | -2.43 | -15.94 | -3.10 | -34.76 | -37.86 | -28.17 | -5.26 | -33.43 | -13.54 | -2.35 | -15.89 |
| 4 | Salvianolic Acid A | -12.98 | -28.05 | -41.48 | -32.04 | -3.18 | -35.22 | -12.92 | -1.65 | -14.57 | 13.08 | 1.36 | -14.44 |
| 5 | Tanshinone IIA | -18.68 | -1.56 | -20.24 | -55.67 | -7.78 | -63.45 | -17.77 | -2.41 | -20.18 | -15.21 | -1.23 | -16.44 |
| 6 | Dihydrotanshinone I | -41.58 | -10.86 | -52.44 | -54.96 | -10.57 | -65.53 | -13.51 | 2.01 | -15.52 | -17.20 | -0.85 | -18.05 |
| 7 | Tanshinone I | -28.80 | -1.30 | -30.11 | -33.91 | -2.16 | -36.-1 | -28.96 | -1.18 | -30.5 | -30.79 | -0.20 | -30.99 |
| 8 | Carnosic Acid | -20.04 | -2.03 | -22.07 | -40.05 | -2.53 | -42.59 | -25.47 | -0.35 | -25.83 | -18.90 | -1.21 | -20.11 |
| 9 | Carnosol | -9.02 | -33.12 | -42.14 | -42.23 | -1.98 | -44.18 | -18.15 | -2.11 | 20.26 | 15.13 | 1.09 | 16.22 |
| 10 | Cryptotanshinone | -5.18 | -21.35 | -26.53 | -35.10 | -2.71 | -37.01 | -26.83 | -2.13 | -28.96 | 18.02 | -0.25 | -18.27 |
| 11 | Danshensu Salt | -2.99 | -10.96 | -13.95 | -29.63 | -10.01 | -39.64 | -16.02 | -.90 | -16.21 | 17.01 | -2.31 | -19.32 |
| Galanthamine | -66.53 | -11.68 | -78.21 | -63.05 | -7.14 | -71.19 | |||||||
| Kojic Acid | -69.19 | -10.97 | 80.16 | ||||||||||
| Thiourea | -55.15 | -4.18 | -59.33 | ||||||||||