Table 9 The results of the DFT calculations of the selected best 4 ligands and the positive controls
Compound name | HOMO energy (eV) | LUMO energy (eV) | Gap (eV) | Hardness (η) (eV) | Softness (S) (eV) | Dipole moment (Debye) |
|---|---|---|---|---|---|---|
Bellidifolin | − 0.015 | 0.101 | 0.116 | 0.058 | 17.241 | 1.630 |
Naringenin | − 0.005 | 0.094 | 0.099 | 0.049 | 20.408 | 2.278 |
Apigenin | − 0.048 | 0.082 | 0.130 | 0.065 | 15.385 | 2.163 |
Coptisine | − 0.134 | − 0.087 | 0.047 | 0.023 | 21.276 | 6.459 |
Donepezil (positive control 1) | − 0.028 | 0.076 | 0.104 | 0.032 | 18.560 | 2.398 |
Galantamine (positive control 2) | − 0.022 | 0.081 | 0.103 | 0.047 | 16.141 | 3.041 |