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Calculated free energy of ligands docked with HIV-1 IN.
| Free Energy of Binding (ΔG) kcal/mol | ||
|---|---|---|
| Compound | Rigid Receptor | Induced Fit |
| 5CITEP | −4.42 | −4.18 |
| Pellitorine (1) | −4.34 | −4.22 |
| Oleuropein (2) | −5.67 | −5.94 |
| Magnoflorine (3) | −4.24 | −4.25 |
| Crotepoxide (4) | −4.75 | −4.96 |
| Ent-kaurane-16β,17-diol (5) | >0 | >0 |
| Crotocorylifuran (6) | −4.33 | −4.21 |
| Lupeol (7) | >0 | >0 |
| Betulin (8) | >0 | >0 |
| Ellagic acid (9) | −4.16 | −4.60 |
| Urolithin A (10) | −3.95 | −3.91 |
| Urolithin B (11) | −3.80 | −3.81 |
