Tabla 3.
Molinspiration bioactivity calculations of the synthesized hybrids 9-12
| Compounds | Bioactivity score a | |||||
|---|---|---|---|---|---|---|
| GPCR ligand b | Ion channel modulator | Kinase inhibitor | N uclear receptor ligand | Protease inhibitor | Enzyme inhibitor | |
| 9a | -0.19 | -0.25 | -0.67 | -0.46 | 0.04 | -0.06 |
| 9b | -0.20 | -0.26 | -0.66 | -0.41 | 0.04 | -0.10 |
| 9c | -0.12 | -0.24 | -0.59 | -0.35 | 0.12 | -0.04 |
| 10a | 0.03 | -0.11 | -0.20 | -0.34 | 0.12 | -0.00 |
| 10b | -0.02 | -0.12 | -0.23 | -0.34 | 0.10 | -0.04 |
| 10c | 0.02 | -0.12 | -0.22 | -0.32 | 0.12 | 0.01 |
| 11a | -0.03 | -0.24 | -0.55 | -0.37 | 0.16 | -0.06 |
| 11b | -0.08 | -0.25 | -0.56 | -0.39 | 0.11 | -0.10 |
| 11c | -0.04 | -0.24 | -0.54 | -0.36 | 0.14 | -0.05 |
| 12a | 0.02 | -0.20 | -0.68 | -0.38 | 0.29 | -0.05 |
| 12b | -0.03 | -0.20 | -0.69 | -0.39 | 0.25 | -0.08 |
| 12c | 0.01 | -0.19 | -0.65 | -0.36 | 0.27 | -0.03 |
aIf bioactivity score > 0 (active), −5.0 – 0.0 (moderately active), < −5.0 (inactive): based on activity scores for the six most important FDA-approved drugs bGPCR = G-protein coupled receptor.