Table 1 Molecular Docking results of bronchiectasis targets with apigenin.
Target Protein | PDB ID | Binding Affinity (kcal/mol) | Important Interacting Residues | Number of Hydrogen Bonds | Hydrogen Bond Length (Å) |
|---|---|---|---|---|---|
AKT1 | 8UW9 | −8.3 | Gln-531 | 6 | 3.0 |
Arg-178 | 3.0、3.2、2.8 | ||||
Glu-181 | 3.2、3.4 | ||||
MMP9 | 8K5Y | −9.6 | Ala-191 | 5 | 2.9 |
Arg-106 | 2.9、2.9、3.0 | ||||
Arg-51 | 3.0 | ||||
PARP1 | 7KK5 | −9.0 | Asn-868 | 3 | 2.8 |
Arg-865 | 3.1 | ||||
Ser-904 | 3.0 | ||||
SRC | 8JN8 | −7.8 | Thr-299 | 5 | 2.9 |
Glu-283 | 2.7 | ||||
Cys-280 | 3.5 | ||||
Lys-426 | 2.9 | ||||
Tyr-419 | 2.5 | ||||
PTGS2 | 5F19 | −8.8 | Asn-382 | 4 | 3.1 |
His-388 | 3.2 | ||||
His-386 | 2.9 | ||||
Ala-199 | 2.9 |
