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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