Table 7.
Docking interaction between ligand and enzyme
| Molecule | Binding Affinity (kcal/mol) | Interactions | |||
|---|---|---|---|---|---|
| Hydrogen bond | Electrostatic | Hydrophobic | Others | ||
| e | −11.0 | LYS89, ASP145, LEU83, HIS84 | LYS129 | ILE10, PHE80, VAL18, LEU134, ALA144 | Halogen (fluorine) interaction (GLU8) |
| h | −11.0 | ASP145, LEU83, HIS84 | LYS129 | ILE10, PHE80, VAL18, LEU134, ALA144 | Halogen (fluorine) interaction (GLU8) |
| j | −10.8 | LYS89, ASP145, LEU83, HIS84 | LYS129 | ILE10, PHE80, GLY11, VAL18, LEU134, ALA144 | |
| l | −10.8 | LYS20, LYS89, ASP145, LEU83, HIS84 | LYS129 | ILE10, PHE80, VAL18, LEU134, ALA144 | |
| 20 | −10.6 | LEU83, ASN132 ASP145 LYS129 | LYS129 | ILE10, TYR15, LEU134, VAL18, ALA31, | |
| Sorafenib | −9.7 | TYR15, ASN132 ASP145, LEU83, GLY13, HIS84 | LYS129 | TYR15, ALA144, ASP145, VAL18, | Halogen (fluorine) interaction (GLY13) |
| Kenpaullone | −9.4 | LEU83 | LEU134, VAL18, ALA144, ILE10 | ||