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The calculated interaction energies and the binding free energy for phenothrin and ethyl rosinate complexes with tankyrase 1 and tankyrase 2 catalytic poly (ADP-ribose) polymerase (PARP) domains
| Complex | ΔE binding (kJ/mol) | ΔE Electrostatic (kJ/mol) | ΔE Vander Waal (kJ/mol) | ΔE polar solvation (kJ/mol) | SASA (kJ/mol) |
|---|---|---|---|---|---|
| Phenothrin | –115.18 ± 14.51 | –10.62 ± 8.33 | –203.05 ± 20.59 | 121.11 ± 19.33 | –22.61 ± 1.12 |
| Ethyl rosinate | –111.87 ± 12.55 | –17.93 ± 8.82 | –159.27 ± 11.62 | 83.45 ± 15.44 | –18.123 ± 1.04 |
