Affinity and interactions of molecular modeling with a soybean 15-LO (lipoxygenase-3, PDB ID: 1N8Q)
| Molecule | Affinity | Ligplot+ | Maestro π-π Interaction | |
|---|---|---|---|---|
| Hydrogen Bond | Hydrogen Bond Length | |||
| kcal/mol | Å | |||
| Baicalein (compound 1) | −1.4 | Fe | 3.33 | His518, Phe576 |
| Quercetin (compound 3) | 0.8 | Asp766 | 2.82 | His518, Phe576 |
| CAPE (compound 5) | −5.4 | Arg426 × 2, Ser510 × 2 | 2.78, 3.23, 2.90, 3.18 | His518, Phe576 |
| Compound 6 | 8.8 | Ser510 | 2.66 | None |