Table 6 The binding energy, amino acid residues, hydrogen bonds, and hydrogen bond distance of reported ligands
From: Theoretical investigation and design of some indole derivatives as potent β-glucuronidase inhibitors
Ligand-receptor | Docking score (kcal/mol) | Amino acid residues | Hydrogen bonds | H-bond distance (Å) |
|---|---|---|---|---|
10 | − 9.5 | TYR29, LEU300, PRO323, MET393, CYS396, ARG436, LEU322, and HIS440 | TYR29, HIS440, and GLU390 | 1.93247, 2.3299, and 3.68037 |
09 | − 8.8 | TYR29, PRO148, LEU322, PRO323, MET393, ARG436, and CYS396 | ASN439, HIS440, and LEU28 | 2.20367, 2.8928, and 3.55365 |
26 | − 8.3 | PHE51, HIS94, VAL96, VAL96 ARG91, and GLU595 | HIS94 and HIS94 | 2.81338 and 1.90271 |
14 | − 8.6 | HIS94, PHE200, and ARG91 | HIS94 and HIS94 | 2.65814 and 2.02248 |