Table 6 Global descriptors estimation of the selected compounds and the reference drug donepezil.

From: Identification of stigmasterol derived AChE inhibitors for Alzheimer’s disease using high throughput virtual screening and molecular dynamics simulations

Global descriptors

Free state

Bound state

SA4

SA12

SA15

Stigmasterol

Donepezil

SA4

SA12

SA15

Stigmasterol

Donepezil

LUMO

-5.775

-5.697

-5.522

0.509

-1.465

0.376

0.500

-0.663

0.248

-1.458

HOMO

-6.915

-6.616

-6.331

-6.226

-5.900

-6.144

-6.062

-5.367

-6.282

-5.881

ΔE (eV)

1.14

0.919

0.809

6.735

4.435

6.520

6.562

4.704

6.530

4.423

Ionization potential (IP)

6.915

6.616

6.331

6.226

5.900

6.144

6.062

5.367

6.282

5.881

Electron affinity (EA)

5.775

5.697

5.522

-0.509

1.465

-0.376

-0.500

0.663

-0.248

1.458

Electronegativity (χ)

6.345

6.156

5.926

2.858

3.682

2.884

2.781

3.015

3.017

3.669

Global hardness (η)

0.570

0.459

0.404

3.367

2.217

3.260

3.281

2.352

3.265

2.211

Global softness (S)

0.877

1.089

1.237

0.148

0.225

0.153

0.152

0.212

0.153

0.226

Chemical potential (µ)

-6.345

-6.156

-5.926

-2.858

-3.682

-2.884

-2.781

-3.015

-3.017

-3.669

Electrophilicity index (ω)

35.314

41.281

43.462

1.212

3.057

1.275

1.178

1.932

1.393

3.044

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