Ligand | RMSD (Å) | Binding Energy (kcal/mol) | Inhibition Constant, Ki | Intermolecular Energy (kcal/mol) | Electrostatic Energy (kcal/mol) | Internal Energy (kcal/mol) | Torsion Free Energy (kcal/mol) | Unbound System’s Energy (kcal/mol) |
---|---|---|---|---|---|---|---|---|
Donepezil | 37.35 | −9.14 | 198.79 nM | −10.93 | −0.27 | − 0.89 | 1.79 | − 0.89 |
Vitexin | 35.59 | −4.35 | 647.72 μM | −7.33 | −0.02 | −3.71 | 2.98 | −3.71 |