Table 7 The binding energy, amino acid residues, hydrogen bonds, and hydrogen bond distance of design compounds and the standard drug
From: Theoretical investigation and design of some indole derivatives as potent β-glucuronidase inhibitors
S/No. | Binding energy (kcal/mol) | Amino acid residues | Hydrogen bonds | H-bond distance (Å) |
|---|---|---|---|---|
ID 1 | − 9.6 | GLU540, ASP207, GLU451, GLU451, and TYR505 | GLU540 and TYR205 | 1.65184 and 2.08484 |
ID 2 | − 9.8 | GLU540, SP207, GLU451, ASN484, GLU451, ASP207, TYR508, and TYR505 | GLU540 and TYR205 | 1.97506 and 1.81287 |
ID 3 | − 9.7 | GLU540, ASP207, GLU451, HIS509, GLU451, GLU451, and ASP207 | GLU540, TYR205, TYR505, TYR205, TYR508, and ASN484 | 1.87415, 2.36282, 1.99757, 2.90634, 2.90057, and 3.18503 |
ID 4 | − 9.9 | GLU540, ASP207, GLU451, GLU451, GLU451, and SP207 | GLU540 and TYR505 | 1.86751 and 2.71161 |
Std drug | − 5.7 | ASN502 and GLN524 | 2.42729 and 3.44886 |