Table 1 Docking scores of the top ligands against the active sites of PPARα, β/δ, γ.
2ZNN (PPARα) | 3GZ9 (PPARβ/δ) | 2ATH (PPARγ) | ||
|---|---|---|---|---|
1 | Demethyloleuropein | − 12.209 | − 13.126 | − 14.516 |
2 | Eriodictyol-7-glucuronide | − 13.046 | − 12.049 | − 12.375 |
3 | 5-(3ʹ-hydroxyphenyl)-gamma-valerolactone-4ʹ-O-beta-d-glucuronide | − 11.424 | − 12.379 | − 12.023 |
4 | cis-Resveratrol-3-O-glucuronide | − 12.112 | − 11.013 | − 11.942 |
5 | Protocatechuic acid-3-O-glucuronide | − 9.976 | − 10.762 | − 11.877 |
6 | 6-Hydroxyluteolin 7-O-rhamnoside | − 12.186 | − 12.662 | − 11.819 |
7 | (−)-Epicatechin 4ʹ-O-glucuronide | − 10.342 | − 11.031 | − 11.759 |
8 | (−)-Epicatechin-5-O-glucuronide | − 11.871 | − 12.064 | − 11.710 |
10 | Farnesol glucuronide | − 10.555 | − 11.585 | − 11.604 |
11 | Luteolin 7-O-glucoside | − 11.508 | − 11.104 | − 11.603 |
12 | 3-(3?-Hydroxyphenyl)propionic acid-glucuronide | − 10.576 | − 10.829 | − 11.553 |
13 | Dihydro-resveratrol-3-O-glucuronide | − 11.759 | − 11.582 | − 11.500 |
14 | 3-Phenylpropionic acid-4ʹ-O-glucuronide | − 8.032 | − 10.783 | − 11.475 |
15 | Dihydro-piceid | − 11.392 | − 11.898 | − 11.460 |
16 | cis-Resveratrol-4ʹ-O-glucuronide | − 11.034 | − 11.849 | − 11.444 |
17 | Isourolithin A-3-glucuronide | − 10.556 | − 9.287 | − 11.428 |
18 | Perillic acid glucuronide | − 8.686 | − 10.543 | − 11.198 |
19 | Scutellarin | − 12.842 | − 8.853 | − 11.126 |
20 | 3-O-Caffeoylquinic acid | − 10.136 | − 9.661 | − 11.057 |
21 | 5-O-Caffeoylquinic acid | − 10.136 | − 9.661 | − 11.057 |
22 | Neochlorogenic acid | − 10.136 | − 9.661 | − 11.057 |
23 | Resveratrol-3-O-glucuronide | − 11.628 | − 11.258 | − 11.044 |
24 | trans-resveratrol-5-O-glucuronide | − 11.628 | − 11.258 | − 11.044 |
25 | (+)-Catechin 3-O-glucose | − 10.582 | − 11.940 | − 11.015 |
