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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 (Å)
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