Skip to main content

Table 7 Docking interaction between ligand and enzyme

From: In silico design and molecular docking study of CDK2 inhibitors with potent cytotoxic activity against HCT116 colorectal cancer cell line

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