Table 4.
Analysis of Parameters for Docked Flavonoids to SUL1A3
| Compound | Docking Score | Distance from 7-OH to PAPS (Å) |
7-OH H-Bonding with His108* |
|---|---|---|---|
| Naringenin | 20.11 | 6.8 | Yes |
| Phloretin | 27.01 | 3.1 | No |
| Genistein | 23.66 | 14 | No |
| Apigenin | 24.63 | 6.1 | Yes |
| Kaempferol | 27.93 | 4.1 | yes |
| 4HF | 15.69 | 13.6 | No |
| 5HF | 15.95 | 4 | No |
| 7HF | 33.34 | 3.3 | Yes |
| 5,4'DHF | 17.92 | 3.4 | No |
| 5,7DHF | 41.10 | 5.8 | Yes |
| 7,4'DHF | 24.14 | 6.6 | yes |
| 3HF | 14.61 | 10.1 | No |
| 3,4'DHF | 16.64 | 4 | No |
| 3,7DHF | 26.01 | 6.1 | Yes |
| 3,5,7THF | 26.93 | 5.7 | Yes |
| 3,7,4'THF | 26.68 | 6.3 | yes |
*
If 7-OH exists, we evaluated 7-OH; otherwise, we evaluate the all -OH groups and record the one closest to His108 and PAPS.