TABLE 4.
Best top three ligand interactions with the alpha-amylase enzyme based on the binding affinity.
| Ligand | Target | No. of HBs | HB residues | HB distance (Å) | Other bond residues |
|---|---|---|---|---|---|
| Myricetin-O-hexosyl-O-hexuronoside | α-amylase (4GQR) | 09 | HIS A:491 ASP A:456 GLN A:7 ARG A:10 LYS A:35 ARG A:392 ARG A:424 GLN A:8 GLY A:36 |
2.30 2.18 2.25 2.93 2.30 2.87 2.53 3.24 3.20 |
ILE A:396, VAL A:400 |
| Rutin | 06 | ASP A:402 ARG A:10 SER A:289 GLN A:8 ARG A:421 THR A:11 |
2.95 2.97 2.84 2.28 2.76 3.32 |
PRO A:332 | |
| Ursolic acid | 01 | GLU A:233 | 2.54 |
LEU A:162, ALA A:198, TRP A:58, TRP A:59, TYR A:62, HIS A:305 | |
| Pioglitazone | 02 | ASP A:356 TRP A:59 |
2.00 2.41 |
HIS A:305, TRP A:59 |
HB, hydrogen bond.