Table 2.
Scoring functions and amino acid interactions for the phytoconstituents from A. anthelmintica docked to histidine decarboxylase and gastric proton pump.
| Compounds # | Histidine Decarboxylase (4E1O) | Gastric Proton Pump (5YLV) | ||
|---|---|---|---|---|
| Scoring Function | Amino Acid Residues Interactions | Scoring Function | Amino Acid Residues Interactions | |
| Galloyglucose | −18.15 | SER 196 (H-bonding) HIS 194 (H-bonding, Hydrophobic) |
−12.27 | THR 134 (H-bonding) GLU 900 (H-bonding) LEU 811 (H-bonding) |
| Hydroxybenzyl-O-galloyl-glucose | −24.86 | GLY 246 (H-bonding) ASP 273 (H-bonding) SER 151 (H-bonding) |
−16.81 | LEU 811 (H-bonding) TYR 799 (Hydrophobic) |
| Pyrogallol-O-methylgalloyl-glucose | −24.53 | SER 196 (H-bonding) ASP 273 (H-bonding) TYR 80 (Hydrophobic) |
−18.06 | GLU 900 (H-bonding) ASP 137 (H-bonding) ASN 138 (H-bonding) |
| Glyceric acid-O-galloy glucose | −20.42 | PRO 82 (H-bonding) SER 151 (H-bonding) SER 196 (H-bonding) HIS 194 (H-bonding, Hydrophobic) |
−15.08 | THR 134 (H-bonding) GLU 900 (H-bonding) LEU 811 (H-bonding) ASN 138 (H-bonding) |
| Coumaroyl-O-galloyl-glucose | −23.13 | SER 151 (H-bonding) ASP 273 (H-bonding) GLY 246 (H-bonding) |
−13.52 | GLU 900 (H-bonding) LEU 811 (H-bonding) GLN 127 (H-bonding) TYR 799 (Hydrophobic) |
| Benzyl-O-galloyl-glucose | −22.01 | SER 151 (H-bonding) ASP 273 (H-bonding) |
−17.11 | LEU 811 (H-bonding) GLN 127 (H-bonding) |
| Quercetin glucoside | −24.05 | SER 196 (H-bonding) HIS 194 (Hydrophobic) TYR 81 (H-bonding) |
−16.78 | LEU 811 (H-bonding) ASP 137 (H-bonding) THR 134 (H-bonding) |
| Quercetin-O-galloyl-glucoside | −21.03 | GLY 246 (H-bonding) ASP 273 (H-bonding) TYR 81 (H-bonding) |
−20.59 | LEU 811 (H-bonding) ASP 137 (H-bonding) GLN 127 (H-bonding) ASN 138 (H-bonding) |
| Quercetin benzoyl-glucoside | −20.79 | GLY 246 (H-bonding) ASP 273 (H-bonding) TYR 81 (H-bonding) HIS 194 (Hydrophobic) |
−18.51 | GLU 900 (H-bonding) LEU 811 (H-bonding) GLN 127 (H-bonding) ASN 138 (H-bonding) THR 134 (H-bonding) |
| Quercetin coumaroyl-glucoside | −19.59 | GLY 246 (H-bonding) TYR 81 (H-bonding) ASP 273 (H-bonding) HIS 194 (H-bonding, Hydrophobic) |
−17.83 | LEU 811 (H-bonding) GLN 127 (H-bonding) LEU 133 (H-bonding) |
| Quercetin caffeoyl-glucoside | −24.41 | SER 151 (H-bonding) TYR 81 (H-bonding) GLY 246 (H-bonding) |
−21.58 | GLU 900 (H-bonding) LEU 811 (H-bonding) LEU 811 (H-bonding) |
| Kaempferol glucoside | −24.06 | PRO 82 (H-bonding) GLY 246 (H-bonding) ASP 273 (H-bonding) HIS 194 (Hydrophobic) |
−16.44 | LEU 811 (H-bonding) GLU 343 (H-bonding) GLU 795 (H-bonding) CYS 813 (H-bonding) |
| Kaempferol galloyl-glucoside | −25.21 | SER 196 (H-bonding) THR 248 (H-bonding) TYR 81 (H-bonding) ASP 273 (H-bonding) |
−19.67 | LEU 811 (H-bonding) GLU 900 (H-bonding) GLN 127 (H-bonding) LEU 133 (H-bonding) ASP 132 (H-bonding) |
| Kaempferol coumaroyl-glucoside | −16.40 | GLY 246 (H-bonding) ASP 273 (H-bonding) TYR 81 (H-bonding) HIS 194 (H-bonding) SER 151 (Hydrophobic) HIS 194 (Hydrophobic) |
−18.30 | GLU 900 (H-bonding) GLN 127 (H-bonding) |
# Previously described from the plant in Sobeh et al. [13].