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Table 2 Docking statistics

From: COX-2 structural analysis and docking studies with gallic acid structural analogues

S.No

Ligand

Gold score

H bond atoms

H Bond length (Ã…)

1

3,4,5-trihydroxybenzoic acid (Gallic acid)

28.2848

ALA185:O-H15

1.745

   

ALA188:O-H16

2.692

2

2-[(2E,4E)-hexa-2,4-dienyl]-3,4,5-trihydroxybenzoic acid

45.4076

THR192:HG1-O3

2.099

   

HIS372:ND1-H24

1.832

3

(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate

42.7486

ALA185:O-H32

1.441

   

THR192:HG1-O5

1.363

   

ASN368:1HD2-O7

2.161

   

ASN368:2HD2-O3

2.071

   

HIS374:H-O8

2.298

4

3-hydroxy-4-sulfooxybenzoic acid

41.8640

THR192:HG1-O7

2.448

   

ASN368:O-H2O

1.942

   

ASN368:2HD2-O6

1.849

   

HIS372:2ND1-H19

2.399

   

TRP373:O-H21

2.561

5

3,4-dihydroxy-2-sulfooxybenzoic acid

40.5943

THR192:HG1-O3

2.407

   

ASN368:O-O4

2.410

   

ASN368:1HD2-O4

2.525

   

TYR371:O-H19

2.219

   

THR373:H-O2

2.456

   

THR373:H-O5

2.271

6

prop-2-enyl 3,4,5-trihydroxybenzoate

40.2194

THR192:HG1-O2

2.127

   

HIS372:ND1-H21

1.586

7

4-hydroxybutyl 3,4,5-trihydroxybenzoate

39.9954

THR192:OG1-H29

1.839

   

THR192:HG1-O3

2.322

   

THR192:HG1-06

2.009

   

ASN368:2HD2-O4

2.546

8

3-hydroxypropyl 3,4,5-trihydroxybenzoate

39.9464

ALA185:O-H28

1.954

   

THR192:OG1-H25

2.275

   

THR192:HG1-O2

2.305

9

bis(3,4,5-trihydroxyphenyl)methanone

39.0007

ALA185:O-H30

1.847

   

THR192:OG1-H25

2.124

   

THR192:HG1-O2

2.181

   

ASN368:O-H27

1.490

   

ASN368:1HD2-O6

2.024

10

1-(3,4,5-trihydroxyphenyl)pentan-1-one

38.8825

TRP192:HG1-O2

1.995

   

HIS372:ND1-H28

1.451

   

TRP373:H-O1

2.563

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