Table 5. Best-Ranking Compounds of G. echinata and G. lepidota Docked within PXR Crystal Structures.
| code no. | cluster no. | CAS no. | common namea | total | common | key interactions (H-bonds and π–π stacking) | BFEb |
|---|---|---|---|---|---|---|---|
| GE-04 | 1 | 76690-67-0 | 7,4′-dihydroxy-8-prenylflavone | 1 | unique | Ile236, His407 | –52 |
| GL-08 | 1 | 42193-83-9 | glepidotin A | 2 | all unique | Ser247, Phe288, Trp299, Tyr306 | –53 |
| GL-20 | 17650-84-9 | nicotiflorin | Ser208, Ser247, Phe288, Trp299 | –60 | |||
| GL-11 | 2 | 374750-10-4 | glepidotin D | 1 | unique | Ile236, Leu239, His407 | –57 |
a
Adopted from Dr. Duke’s Phytochemical and Ethnobotanical Database.
b
Binding free energy in kcal/mol. Unique: species-specific.