Table 2 The Van der Waals, electrostatic, polar solvation, SASA, SAV, WCA, and binding energy of ligand-receptor complexes, kJ/mol, were calculated using the MMPBSA method
Energy (kJ/mol) | DerriobtusoneB-AKT1 complex | Ergoloid mesylate-AKT1 complex | Ergosta-5,7,9(11),22-tetraen-3-ol, (3.beta.,22E)-AKT1 complex | Lysergamide-AKT1 complex-24.724 | Tephcalostan B-AKT1 complex |
|---|---|---|---|---|---|
Van der Waal Energy | -150.392 +/- 6.784 | -128.228 +/- 13.289 | -68.66 7 +/- 94.596 | -119.127 +/- 12.506 | -112.846 +/- 91.635 |
Electrostatic energy | -12.277 +/- 0.974 | -36.800 +/- 13.247 | -1.080 +/- 2.105 | -24.724 +/- 10.934 | -5.915 +/- 9.674 |
Polar solvation energy | 106.187 +/- 6.334 | 118.623 +/- 21.834 | 62.142 +/- 101.595 | 107.096 +/- 17.048 | 94.700 +/- 98.776 |
SASA energy | -15.596 +/- 0.709 | -15.370 +/- 0.885 | -7.979 +/- 10.944 | -15.031 +/- 1.094 | -11.803 +/- 9.728 |
SAV energy | 0.000 +/- 0.000 | 0.000 +/- 0.000 | 0.000 +/- 0.000 | 0.000 +/- 0.000 | 0.000 +/- 0.000 |
WCA energy | 0.00 +/- 0.000 | 0.000 +/- 0.000 | 0.000 +/- 0.000 | 0.000 +/- 0.000 | 0.000 +/- 0.000 |
Binding energy | -72.311 +/ -3.156 | -61.775 +/- 16.688 | -15.584 +/- 104.779 | -51.786 +/- 14.470 | -35.865 +/- 62.974 |