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Reactivity of phytochemicals with HR1 domain, depicted by band energy gaps.
| The complex of HR1 domain and phytochemicals | E LUMO (kcal/mol) | E HOMO (kcal/mol) | Band energy gap (ΔE) (kcal/mol) |
|---|---|---|---|
| SilybinC | -0.280 | -0.395 | 0.116 |
| Isopomiferin | -0.218 | -0.335 | 0.117 |
| Lycopene | -0.229 | -0.342 | 0.114 |
| SilydianinB | -0.164 | -0.288 | 0.124 |
| Silydianin | -0.212 | -0.339 | 0.127 |
