Table 4.
Molecular docking scores of Amy and Sor against human RAC(Rho family)-alpha serine/threonine-protein kinase (AKT1; PDB ID: 6S9W), AMP-activated protein kinase (AMPK; PDB ID: 4CFF), DNA (cytosine-5)-methyltransferase 1 (DNMT1; PDB ID: 4WXX), histone deacetylase 1 (HDAC1; PDB ID: 4BKX), jumonji domain containing 1 C (JMJD1C; PDB ID: 2YPD), liver kinase B1 (LKB1; PDB ID: 4ZDR), phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha (PK3CA; PDB ID: 2RD0), and sirtuin 1 (SIRT1; PDB ID: 5BTR)
| Amygdalin | Sorafenib | |||||
|---|---|---|---|---|---|---|
| S score¥ (kcal/mol) |
pKd§ | pKi§ | S score¥ (kcal/mol) |
pKd§ | pKi§ | |
| AKT1 | -7.12 | 5.64 ± 0.58 | 5.78 ± 0.67 | -7.05 | 6.58 ± 0.34 | 6.59 ± 0.60 |
| AMPK | -5.75 | 5.09 ± 0.30 | 5.48 ± 0.27 | -6.43 | 6.51 ± 0.40 | 6.64 ± 0.45 |
| DNMT1 | -5.98 | 4.47 ± 0.45 | 4.62 ± 0.46 | -6.50 | 5.93 ± 0.43 | 6.15 ± 0.33 |
| HDAC1 | -5.63 | 4.01 ± 0.34 | 4.15 ± 0.41 | -5.08 | 5.03 ± 0.37 | 5.38 ± 0.42 |
| JMJD1C | -6.80 | 5.62 ± 0.50 | 6.00 ± 0.56 | -6.46 | 6.38 ± 0.71 | 6.63 ± 0.54 |
| LKB1 | -5.79 | 4.64 ± 0.53 | 5.22 ± 0.80 | -5.50 | 5.20 ± 0.52 | 5.07 ± 0.65 |
| PK3CA | -6.33 | 5.10 ± 0.52 | 5.07 ± 0.65 | -7.03 | 6.70 ± 0.46 | 7.14 ± 0.38 |
| SIRT1 | -6.66 | 5.71 ± 0.65 | 5.81 ± 0.74 | -6.35 | 5.52 ± 0.22 | 6.01 ± 0.58 |
pKd; dissociation constant. pKi; inhibition constant. Mean ± SD.
¥docking score was determined by Molecular Operating Environment software (MOE) software
§pKd and pKi were determined by KDEEP server