Table 1. Average MM/PBSA free energies of MDM2-polyphenol complexes calculated from the MD simulations performed in triplicate.
Ligands | Van der waal (kJ/mol) | Electrostattic (kJ/mol) | Polar salvation (kJ/mol) | Non-polar salvation (kJ/mol) | Binding energy (kJ/mol) |
---|---|---|---|---|---|
Apigenin | -149.81±11.91 | -23.65±1.41 | 47.08±10.91 | -14.22±0.76 | -139.48±3.53 |
Fisetin | -154.62±1.20 | -36.39±13.53 | 32.29±0.23 | -13.74±0.50 | -172.25±13.70 |
Galangin | -152.04±13.27 | -12.98±5.90 | 36.54±4.60 | -13.01±0.93 | -142.48±1.40 |
Luteolin | -170.40±20.29 | -12.42±9.10 | 23.84±0.97 | -14.82±0.028 | -173.80±4.34 |