Table 5 The total number and sites of hydrogen bonds and Pi-Pi stacking formed between the ligands and the protein residues at the donepezil binding domain.

From: Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay

Compound Name

Docking Score

Amino acid involved in active pocket in 4 Ă

Involved group of Amino Acid

Length of H-bond Ă

No. of H-bond Bond

Pi-Pi stacking

Length of Pi-Pi stacking Ă

Pi-cation interaction

Length of Pi-cation interaction Ă

Salt bridge interaction

5a

−11.604

SER-203, HIS-447, GLY-120, GLY-121, GLH-202, ASN-87, GLY-126, THR-83, SER-125, PHE-338, TYR-341, TYR-124, PHE-297, ARG-296, VAL-294, SER-293, LEU-289, TRP-286, THR-75, LEU-76, TYR-72, TYR-337, ASP-74, TRP-86, PHE-295

TYR-124

1.75

2.16

2

HIS-447

TRP-86

TYR-341

TYR-72

5.05

5.07

4.67

5.42

TRP-86

PHE-338

TYR-337

5.80

6.07

4.60

ASP-74

5b

−16.176

ALA-204, GLY-120, GLY-122, SER-203, HIS-447, TRP-86, PHE-338, SER-125, TYR-341, TYR-337, ASP-74, PHE-295, TRP-286, PHE-297, ARG-296, VAL-294, LEU-289, SER-293, TYR-72, LEU-76, THR-75, TYR-124, GLY-448, TYR-133, GLH-202, GLY-121

PHE-295

TYR-124

2.03

2.11

2

HIS-447

TRP-86

TRP-72

TRP-286

4.84

5.20

5.24

4.32

TYR-337

TYR-341

5.43

3.60

ASP-74

5c

−16.147

ASN-87, SER-125, GLY-126, GLY-122, GLY-121, HIS-447, SER-203, GLY-120, TYR-133, ILE-451, GLH-202, GLY-448, PHE-295, PHE-297, ASP-74, VAL-294, ARG-296, TRP-286, TYR-72, SER-293, LEU-289, TYR-337, PHE-338, TYR-341, TYR-124, TRP-86

TYR-124

PHE-295

2.18

2.19

2

HIS-447

TRP-286

4.78

4.06

TYR-337

TRP-86

5.52

6.54

ASP-74

6a

−9.275

SER-125, LEU-130, TYR-133, GLY-448, GLY-120, ILE-451, GLH-202, GLY-121, GLY-122, ALA-204, SER-203, HIS-447, TYR-337, PHE-338, PHE-295, TYR-341, TYR-72, ASP-74, TYR-124, PHE-297, VAL-294, LEU-289, ARG-296, SER-293, TRP-286, LEU-76, THR-75, TRP-86, GLY-126

TYR-124

1.90

1

HIS-447

TRP-86

TYR-341

TYR-72

4.78

4.37

4.85

5.42

TRP-86

TYR-341

6.11

4.55

 

6b

−14.439

TYR-72, HIS-447, PHE-205, TYR-124, GLY-122, SER-203, SER-125, GLY-120, GLY-121, TYR-133, GLY-126, TRP-86, GLH-202, GLY-448, THR-83, TYR-337, ILE-451, PHE-338, TYR-341, ASP-74, PHE-297, TRP-286, ARG-296, SER-293, VAL-294, LEU-289

  

0

HIS-447

PHE-338

TRP-86

TRP-286

5.26

5.14

4.27

4.14

4.36

TYR-337

PHE-338

TYR-341

4.68

5.27

4.08

ASP-74

6c

−14.797

GLU-292, SER-293, ARG-296, LEU-289, TYR-72, TYR-124, PHE-338, THR-83, GLY-126, ASN-87, PRO-88, SER-125, GLY-121, GLY-122, ALA-204, SER-203, HIS-447, GLY-120, ILE-451, TYR-337, GLY-448, GLH-202, ASP-74, TRP-86, PHE-297, PHE-295, TYR-341, VAL-294, TRP-286

TYR-124

1.94

1

HIS-447

TRP-86

TRP-286

4.64

5.07

4.01

TRP-86

PHE-338

5.83

6.49

ASP-74

Back to article page