Molecular docking analysis of 6-amino-1,3,5-triazine-2,4(1H,3H)-dione and 1-(2-hydroxy-5-methylphenyl)-ethanone in the active site of α-amylase and α-glucosidase
Enzymes | Compound name | Residues | Distance (×10—10 m) | Interaction type |
---|---|---|---|---|
α-Glucosidase | Acarbose | HIS280 | 3.18 | Hydrogen bond |
ALA281 | 2.94 | Hydrogen bond | ||
PRO312 | 3.01 | Hydrogen bond | ||
GLU332 | 3.09 | Hydrogen bond | ||
GLU411 | 2.99 | Hydrogen bond | ||
6-Amino-1,3,5-triazine-2,4(1H,3H)-dione | PHE159 | 3.53 | Hydrophobic | |
PHE178 | 3.43 | Hydrophobic | ||
GLN279 | 3.02 | Hydrogen bond | ||
1-(2-Hydroxy-5-methylphenyl)-ethanone | TYR72 | 3.66 | Hydrophobic | |
PHE178 | 3.68 | Hydrophobic | ||
VAL216 | 3.60 | Hydrophobic | ||
HIS351 | 3.01 | Hydrogen bond | ||
α-Amylase | Acarbose | LEU166 | 3.61 | Hydrophobic |
GLN35 | 3.13 | Hydrogen bond | ||
ILE152 | 3.06 | Hydrogen bond | ||
ASP297 | 3.14 | Hydrogen bond | ||
ARG344 | 2.94 | Hydrogen bond | ||
ARG344 | 2.99 | Hydrogen bond | ||
6-Amino-1,3,5-triazine-2,4(1H,3H)-dione | LEU166 | 3.66 | Hydrophobic | |
LEU173 | 3.64 | Hydrophobic | ||
HIS296 | 2.98 | Hydrogen bond | ||
ASP297 | 2.91 | Hydrogen bond | ||
1-(2-Hydroxy-5-methylphenyl)-ethanone | TYR82 | 3.64 | Hydrophobic | |
TYR82 | 3.74 | π-π stacking (parallel) | ||
ARG344 | 3.27 | Hydrogen bond |