Table 3. Best Ranking Compounds of G. uralensis Docked with PXR Proteins.
| code no. | cluster no. | CAS no. | common namea | total | common | key interactions (H-bonds and π–π stacking) | BFEb |
|---|---|---|---|---|---|---|---|
| GU-59 | 1 | 129145-54-6 | gancaonin P (6) | 6 | unique | Leu209, Val211, Ile236, His407 | –67.76 |
| GU-66 | 94805-83-1 | isolicoflavonol | GL-14 | Leu209, Leu239, Trp299 | –52.77 | ||
| GU-71 | 60197-60-6 | licoflavonol | unique | Ser247, Tyr306, His407 | –58.18 | ||
| GU-140 | 109605-79-0 | topazolin | unique | Lys210 | –52.45 | ||
| GU-147 | 139163-15-8 | uralenol | unique | Ser247, Phe281, Gln285, His407 | –60.14 | ||
| GU-157 | 1307578-72-8 | prenylflavone-3-ol | unique | Ser247, Phe281, Gln285, Trp299, His407 | –58.86 | ||
| GU-34 | 2 | 72357-31-4 | licoflavone C | 3 | GI-25 | Phe288, His407 | –59.95 |
| GU-58 | 129145-53-5 | gancaonin O (5) | unique | Val211, His407 | –65.01 | ||
| GU-174 | 134958-52-4 | gancaonin Q | GI-61 | Gln285, His407 | –55.63 | ||
| GU-35 | 3 | 833488-05-4 | 6″-O-α-OH-propionylliquiritin | 1 | unique | Lys210, Leu239, Ser247, Gln285 | –54.13 |
| GU-18 | 4 | 122290-50-0 | 7-O-methylluteone | 10 | GI-74 | Phe281, Gln285, His407, Phe429 | –57.53 |
| GU-56 | 129145-51-3 | gancaonin M (6) | unique | Leu209, Phe281 | –56.16 | ||
| GU-104 | 1879910-27-6 | glycyuralin F | unique | Leu209, Lys210, Leu239, Gln285 | –57.80 | ||
| GU-123 | 51225-28-6 | 6,8-diprenylgenistein | GI-10, 51 | Ser247, Phe281, His407 | –53.20 | ||
| GU-124 | 51225-30-0 | erythrinin B | GI-67 | Leu209, Phe281, Gln285, Phe429 | –55.17 | ||
| GU-128 | 66056-19-7 | licoisoflavone A | GI-65 | Ser247, Phe281, Gln285, His407 | –55.61 | ||
| GU-129 | 66056-30-2 | licoisoflavone B | GI-11 | Phe281, Tyr306, His407, Phe429 | –52.45 | ||
| GU-143 | 121747-89-5 | isoderrone | GI-09 | Phe281, Tyr306, His407, Phe429 | –54.95 | ||
| GU-144 | 121747-94-2 | 2′-hydroxylisolupalbigenin | unique | Ser247, His407 | –54.91 | ||
| GU-150 | 162616-70-8 | isolupalbigenin | unique | Tyr306 | –59.20 | ||
| GU-51 | 5 | 152511-45-0 | kanzonol G (4) | 3 | all unique | Phe281, Gln285, His407 | –51.82 |
| GU-97 | 142488-54-8 | glyasperin B | Ser247, Gln285, Phe429 | –57.82 | |||
| GU-130 | 66067-26-3 | licoisoflavanone | Ser247, Tyr306, His407 | –73.39 | |||
| GU-46 | 6 | 30508-27-1 | licoricidin (11) or licorisoflavan B | 3 | species-specific | Gln285 | –52.51 |
| GU-53 | 152511-47-2 | kanzonol J (2) | Phe281, Gln285, His407 | –49.93 | |||
| GU-54 | 152546-94-6 | kanzonol I (4) | Gln285 | –57.92 | |||
| GU-32 | 7 | 52766-70-8 | 3-glucopyranosyloxymedicarpin | 2 | unique | Ser247, Trp299, His407 | –59.52 |
| GU-102 | 1879910-25-4 | glycyuralin D | Gln285, Phe288, His407 | –55.61 | |||
| GU-180 | 8 | 134958-56-8 | gancaonin U (12) | 1 | unique | Lys210, Val211 | –55.2 |
| GU-03 | 9 | 94805-82-0 | glycycoumarin (1750) | 3 | GG-159 (710) | Leu209, Ser247, Gln285 | –50.77 |
| GU-72 | 66056-18-6 | glycyrin (400) | unique | Ser247, Gln285 | –53.67 | ||
| GU-146 | 125709-31-1 | licoarylcoumarin | unique | Ser247, Phe281, Trp299, His407 | –49.61 | ||
| GU-05 | 10 | 1253641-15-4 | glycybenzofuran | 1 | unique | Gln285,Trp299, Tyr306, His407 | –49.61 |
a
Adopted from Dr. Duke’s Phytochemical and Ethnobotanical Database. The abundance in ppm is indicated in parentheses after the compound name.
b
Binding free energy in kcal/mol. Unique: species-specific.