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Table 12 Binding affinity, interaction type, bond type and distances in some complexes

From: QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds

Complex Binding affinity (kcal/mol) Amino acid Bond type Interaction Bond Distance(A0)
9 −9.3 THR19 Hydrogen Bond Conventional Hydrogen Bond 2.74925
   GLY21 Hydrogen Bond; Halogen Conventional Hydrogen Bond; Halogen (Fluorine) 2.4619
   ARG53 Hydrogen Bond; Halogen Conventional Hydrogen Bond; Halogen (Fluorine) 2.98056
   CYS89 Hydrogen Bond Conventional Hydrogen Bond 3.34925
   GLY18 Hydrogen Bond Carbon Hydrogen Bond 3.35524
   ILE17 Hydrogen Bond Carbon Hydrogen Bond 3.59598
   ASP150 Halogen Halogen (Fluorine) 3.33001
   ASP150 Electrostatic Pi-Anion 4.20988
   PHE22 Hydrophobic Pi-Pi T-shaped 5.96743
   ILE17 Hydrophobic Alkyl 5.00307
   VAL25 Hydrophobic Alkyl 5.43404
   LEU139 Hydrophobic Alkyl 4.42983
   ILE17 Hydrophobic Alkyl 3.89836
   PHE22 Hydrophobic Pi-Alkyl 5.15308
   TYR88 Hydrophobic Pi-Alkyl 4.67658
   ALA23 Hydrophobic Pi-Alkyl 4.44028
2 −9.3 LYS134 Hydrogen Bond Conventional Hydrogen Bond 1.91438
   GLY18 Hydrogen Bond Carbon Hydrogen Bond 3.50504
   ASP150 Hydrogen Bond Carbon Hydrogen Bond 3.40604
   THR19 Hydrogen Bond Carbon Hydrogen Bond 3.35007
   PHE22 Hydrophobic Pi-Sigma 3.72576
   ALA23 Hydrophobic Alkyl 3.10836
   ALA38 Hydrophobic Alkyl 4.3497
   ILE17 Hydrophobic Alkyl 5.0501
   VAL25 Hydrophobic Alkyl 4.61294
   LEU139 Hydrophobic Alkyl 4.86094
   VAL25 Hydrophobic Pi-Alkyl 4.17368
   ALA38 Hydrophobic Pi-Alkyl 4.84776
   LEU86 Hydrophobic Pi-Alkyl 5.45664
   ILE149 Hydrophobic Pi-Alkyl 4.54951
17 −8.9 GLY21 Hydrogen Bond Conventional Hydrogen Bond 2.62202
   ILE17 Hydrophobic Pi-Sigma 3.47363
   ILE17 Hydrophobic Alkyl 4.41825
   LEU139 Hydrophobic Pi-Alkyl 5.25912