Table 3.
Biological activity of selected natural compounds and their ability to contribute to a high-quality common 4-molecule pharmacophore template of orthosteric FPR1 antagonists.
| Compound | Inhibitory effect on fMLF-induced | μa | Predicted FPR1 bindingb | ||
|---|---|---|---|---|---|
| O2−· production | HNE release IC50 (μM) | Ca2+ flux | |||
| Aurantiamide acetate | ~ 15.0 | n.d. | n.d. | 0.05 | No |
| Cnidimol A | 13.4 | 11.6 | n.d. | 0.04 | Yes |
| Ugonin 3 | 3.8 | 2.5 | n.d. | 0.06 | No |
| Xanthyletin | 18.4 | 24.1 | n.d. | 0.06 | No |
| Demethylauraptenol | 2.2 | 17.9 | n.d. | 0.06 | No |
| Berryammone A | 3.2 | 3.8 | n.d. | 0.05 | No |
| Berryammone B | 1.7 | 1.8 | n.d. | 0.05 | No |
| Lawsonaphthoate A | 8.5 | 20.6 | n.d. | 0.05 | No |
| Randaiol | 1.6 | 6.9 | n.d. | 0.05 | No |
| Lignan PP-6 | 0.3 | n.d. | <10 | 0.03 | Yes |
| Triterpene 17 | 0.12 | 2.2 | n.d. | 0.05 | No |
| Oleanolic acid | 1.4 | 0.75 | 1.5 | 0.06 | No |
| Hederagenin | n.d. | n.d. | 11.5 | 0.06 | No |
| Flueggrene A | 4.4 | 4.3 | n.d. | 0.05 | No |
| Diterpene PL3S | ~ 3.0 | ~ 3.0 | n.d. | 0.04 | Yes |
| Ent-kaurane 1 | 4.0 | 12.5 | ~ 30.0 | 0.06 | No |
| Klymollin M | 3.1 | 2.9 | n.d. | 0.06 | No |
| Garcimultiflorone B | 0.11 | 0.14 | n.d. | 0.03 | Yes |
| Decarine | 4.1 | 6.3 | n.d. | 0.05 | No |
| Aristolatams IIIa | 0.43 | 0.72 | n.d. | 0.06 | No |
| Pterolinus K | 0.99 | 4.2 | n.d. | 0.05 | No |
| Ailanthamide | 12.0 | 13.5 | n.d. | 0.05 | No |
| Lawsochylin A | 7.2 | 6.4 | n.d. | 0.06 | No |
| Hirsutocospiro A | 4.1 | 3.7 | n.d. | 0.05 | No |
a
Maximum score variation per molecule pairs, which is an adjustable parameter of the template construction algorithm in the FieldTemplater program. Lower values of μ indicate templates of higher quality.
b
If μ ≤ 0.04 for a common 4-molecule FPR1 template, the compound was predicted to bind FPR1. n.d., no data.