Table 9.
Molecular docking results of Shyobunol with selected target proteins, including protein classification, active site residues, key intermolecular interactions, and binding energies (kcal/mol).
| Shyobunol complexed to | 2CDU.pdb | 6F86.pdb | 1SMD.pdb | 5NN5.pdb |
|---|---|---|---|---|
| Classification | NAD(P)H oxidase protein (oxidoreductase) | DNA gyrase-B protein (isomerase) | α-Amylase protein (hydrolase) | α-Glucosidase protein (hydrolase) |
|
| ||||
| Active sites |
Ala300- Phe245- Lys134- Thr9- Ala11- Ser115- Glu32- Met33- Val81- Asp282 |
Gly77- Asp73 |
Unknown active sites | Asp404- Asp518- Asp616- Arg600- His674 |
|
| ||||
| Produced intermolecular interactions |
Ala300- Phe245- Leu299- Ile160 |
Gly77- Glu50- Pro79- Ile78 |
Gln302- Arg346- Phe348 |
Val867- Leu868- Met363- His717- Leu865 |
|
| ||||
| Binding energies (kcal/mol) | −6.48 | −5.91 | −6.21 | −6.52 |
Note: Binding energies are expressed in kcal/mol. Bold values represent the most favorable (lowest) binding energies for each target, indicating stronger ligand–protein binding affinity.