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Table 8 Result of DFT calculation. The unit of HOMO, LUMO, gap, hardness, and softness are in Hartree and the unit of dipole moment is in Debye

From: Computer-assisted evaluation of plant-derived β-secretase inhibitors in Alzheimer’s disease

Compound name

HOMO

LUMO

Gap

Hardness

Softness

Dipole moment

Amentoflavone

− 0.21882

− 0.05716

0.16166

0.08083

12.3716

4.3526

Bilobetin

− 0.22136

− 0.06108

0.16028

0.08014

12.4782

4.7627

Ellagic acid

− 0.22772

− 0.06910

0.15801

0.07801

12.8189

2.4619