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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