Table 1. Active Hit Compounds of Natural Origin, Databases, Mapping Pharmacophore Models, and Activities against 17β-HSD2.
| compound | database | pharmacophore models | remaining activity at 20 μM (% of control) or IC50 |
|---|---|---|---|
| nordihydroguaiaretic acid (1) | Atanasov | models 1 and 2 | 0.38 ± 0.04 μM |
| oleanolic acid (2) | Atanosov | model 1 omfa | 49 ± 6% |
| curcumin (3) | Atanosov | models 1 and 2 omf | 1.73 ± 0.2 μM |
| (−)-dihydroguaiaretic acid (4) | Davis | models 1 and 2 | 0.94 ± 0.02 μM |
| jaceosidin (5) | Davis | models 1 and 2 omf | 9.3 ± 2.3 μM |
| isoliquiritigenin (6) | Davis | models 1 and 2 | 0.36 ± 0.08 μM |
| pinoresinol (7) | Waltenberger | models 1 and 2 | 42 ± 5% |
| lupinalbin A (8) | Krenn | model 2 omf | 1.52 ± 0.15 μM |
| 2′-hydroxygenistein (9) | Krenn | model 2 omf | 2.03 ± 0.37 μM |
| butein (10) | Sigma | model 1 | 7.3 ± 2.7 μM |
| rosmarinic acid (11) | Sigma | model 1 | 3.72 ± 0.17 μM |
| ethyl vanillate (12) | Sigma | model 1 | 1.28 ± 0.26 μM |
a
omf, screening by allowing one omitted feature.