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Table 2 Binding scores and amino acid interactions of the docked compounds on the active site of phosphoinisitol kinase (PI3K)

From: Novel chloroquinoline derivatives incorporating biologically active benzenesulfonamide moiety: synthesis, cytotoxic activity and molecular docking

Compound no.

S Kcal/Mol

Amino acid interactions

Interacting groups

Type of interaction

H bond length Å

1

−15.0154

Val 882

N-quinoline

H-bond (acceptor)

2.87

2

−19.6829

Val 882

N-quinoline

H-bond (acceptor)

3.5

Lys 802

CO

H-bond (acceptor)

2.42

Lys 890

Phenyl

Arene-cation

 

4

−15.8363

Val 882

CO

H-bond (acceptor)

2.58

7

−15.2630

Val 882

CO

H-bond (acceptor)

2.95

Asp 964

C = NH

H-bond (donor)

1.48

Lys 890

Phenyl

Arene-cation

 

11

−14.8730

Val 882

CO

H-bond (acceptor)

3.15

Lys 883

SO2

H-bond (acceptor)

2.97

Ala 885

NH

H-bond (donor)

1.74

Glu 814

SO2NH

H-bond (donor)

1.34

14

−22.7755

Val 882

CO

H-bond (acceptor)

2.86

Lys 883

SO2

H-bond (acceptor)

2.80

Lys 883

N-pyrimidine

H-bond (acceptor)

3.00

Lys 890

Phenyl

Arene-cation

 

17

−27.1666

Val 882

N-pyrimidine

H-bond (acceptor)

3.20

Asp 964

NH

H-bond (donor)

2.48

Ser 806

CO

H-bond (acceptor)

3.38

His 948

CN

H-bond (acceptor)

2.70