Table 6.
Docking scores (*ΔGbind (kcal/mol)) and molecular interactions analysis between 3k, 4n, and 4o and the co-crystallized ligand 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5 dimethoxycyclohexyl]acetamide within the active binding site of the E. coli beta-Glucuronidase (4JHZ.PDB) using AutoDock 4.2.
| Compounds | *ΔGbind (kcal/mol) | Hydrogen Bond Interactions |
Pi-Sigma | Pi-Anion | Hydrophobic Interaction | |
|---|---|---|---|---|---|---|
| Residues | Distances (Å) | |||||
| 4k | −8.69 | LEU361 | 2.34 | LEU361 and TYR472 | – | PHE161, TYR468, TYR472, VAL473, and LEU561 |
| 4n | −8.92 | ARG562 | 2.91 and 1.84 | – | ASP163 and GLU413 | PHE161, LEU361, and VAL446 |
| 4o | −7.98 | ARG562 | 2.86 | – | ASP163 and GLU413 | PHE161 and LEU361 |
| Co-crystalized ligand | −7.53 | GLU413 | 2.13 | TYR472 | ASP163 | LEU361 and TYR472 |