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Table 2 Molecular interaction of drug targets with putative* and known inhibitor#

From: In silico repurposing of antipsychotic drugs for Alzheimer’s disease

Target

Drug name

Glide energy (kcal/mol)

ΔGedw (kcal/mol)

ΔGecol (kcal/mol)

Xphbond (kcal/mol)

Interacting residues/molecule

Bond length (Ǻ)

AChE

Pimozide*

− 50.362

− 39.030

− 11.332

0.700

Tyr124(H bond)

2.05

Trp286 (π–π stacking)

3.72

Ser293 (H bond)

2.64

Phe295 (H bond)

1.96

Phe338 (π–π stacking)

5.18

Tyr341 (π-cation)

4.81

Donepezil#

− 27.944

− 25.03

− 2.911

0.000

Trp86 (π–π stacking)

3.98587

Trp286 (π–π stacking)

4.2134

BuChE

Bromperidol*

− 42.936

− 38.35

− 4.584

− 0.7

Pro285 (H bond)

2.04008

Phe329 (π–π stacking)

5.42016

Rivastigmine#

− 35.510

− 30.006

− 4.850

0

Tyr332 (π–π stacking)

3.13

MAO A

Melperone*

− 29.292

− 25.99

− 3.301

0

Phe208 (H bond)

2.06394

Phe208 (π-cation)

4.06362

Marplan#

− 36.965

− 32.950

− 4.015

− 0.689

Gln215 (H bond)

2.26

Asn181 (H bond)

2.23

Tyr407 (π–π stacking)

3.65

BACE 1 (3L5E)

Anisoperidone*

− 43.063

− 34.559

− 8.505

− 0.99

Trp137 (H bond)

1.9793

Tyr259 (H bond)

2.5579

Tyr132 (π-cation)

5.55641

Asp93 (salt bridge)

4.41983

LY2886721#

− 35.835

− 34.465

− 1.370

− 0.934

Gln134 (H bond)

2.19

Lys168 (H bond)

2.73

Phe169 (π–π stacking)

5.29

BACE 1 (4D8C)

Benperidol*

− 54.082

− 42.994

− 11.088

− 1.254

Thr72 (H bond)

2.09515

Phe108 (H bond)

2.13012

Asp32 (salt bridge)

4.14004

Asp217 (salt bridge)

4.27946

LY2886721#

− 42.84

− 32.623

− 10.224

− 2.059

Thr72 (H bond)

1.88

Gln73 (H bond)

2.12

Thr220 (H bond)

2.30

NMDA

Anisopirol*

− 36.533

− 34.095

− 2.437

− 1.134

Phe246 (H bond)

1.91824

Trp223 (π–π stacking)

5.25223

DCKA#

− 43.865

− 28.096

− 15.769

− 3.422

Pro124 (H bond)

2.148

Thr126 (H bond)

1.740

Arg131 (two H bond)

1.756

1.822