TABLE 3.
Calculated total binding energy, van der Waals energy, electrostatic energy, polar solvation energy, and SASA energy of the docking complexes.
Complex | Binding energy (kJ/mol) | van der Waals energy (∆EvdW) (kJ/mol) | Electrostatic energy (∆Elec), (kJ/mol) | Polar solvation energy (∆G polar) (kJ/mol) | SASA energy (kJ/mol) |
---|---|---|---|---|---|
Sesamin | −145.511 ± 17.054 | −185.239 ± 12.497 | −1.331 ± 2.720 | 56.328 ± 10.084 | −15.269 ± 0.859 |
Sesamolin | −211.240 ± 14.034 | −244.688 ± 13.232 | −2.394 ± 2.452 | 53.429 ± 6.865 | −17.587 ± 0.839 |
Sesaminol | −149.078 ± 9.043 | −158.179 ± 8.593 | −1.087 ± 1.785 | 24.598 ± 4.487 | −14.410 ± 0.870 |
Sesamolinol | −199.110 ± 15.881 | −233.811 ± 13.828 | 2.162 ± 2.619 | 51.381 ± 7.632 | −18.842 ± 0.954 |