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. 2024 Oct 23;15:1461447. doi: 10.3389/fphar.2024.1461447

TABLE 1.

Molecular docking parameters for each protein and ligand.

Target protein Ligand Grid box center (x, y, z) Grid box size (x, y, z) Exhaustiveness Number of modes Energy range (kcal/mol)
NikR (AlphaFold: AF-O25896-F1) Astragalin 7.55, 3.42, −5.61 61.66, 23.90, 39.16 8 9 3
NikR (PDB: 2WVB) Astragalin 31.16, 22.58, −4.03 39.65, 57.59, 36.86 8 9 3
HsrA (AlphaFold: AF-A0A496FN53-F1) Astragalin −5.49, −1.33, 4.60 53.24, 34.91, 58.47 8 9 3
CagA (PDB: 4DVY) Astragalin 2.12, 22.72, −20.69 102.50, 88.42, 80.17 8 9 3
CagA (AlphaFold: AF-P55980-F1) Astragalin −8.81, −2.31, 1.02 110.56, 90.61, 140.38 8 9 3
Urease (PDB: 1E9Z) Astragalin 132.96, 103.15, 71.68 49.69, 91.48, 73.69 8 9 3
Urease (AlphaFold: AF-P69996-F1) Astragalin 0.30, 5.78, 0.20 81.85, 31.80, 75.83 8 9 3
BabA (PDB: 4ZH0) Astragalin 11.32, 30.28, 41.85 87.82, 59.50, 97.46 8 9 3
BabA (AlphaFold: AF-Q17SX4-F1) Astragalin −23.47, 18.59, 5.04 92.73, 67.46, 70.38 8 9 3
Flavodoxin (AlphaFold: AF-O25342-F1) Astragalin 1.44, 3.55, −8.23 61.52, 34.96, 57.44 8 9 3