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Table 9 The results of the DFT calculations of the selected best 4 ligands and the positive controls

From: Identification of the most potent acetylcholinesterase inhibitors from plants for possible treatment of Alzheimer’s disease: a computational approach

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