Kinase Inhibitory Activities and Molecular Docking of a Novel Series of Anticancer Pyrazole Derivatives

Molecules. 2018 Nov 24;23(12):3074. doi: 10.3390/molecules23123074.

Abstract

A series of novel 1,3,4-triarylpyrazoles containing different heterocycles has been prepared, characterized and screened for their in vitro antiproliferative activity against HePG-2, MCF-7, PC-3, A-549 and HCT-116 cancer cell lines. The biological results revealed that compound 6 showed the highest anticancer activity so it was subjected to a kinase assay study where it reduced the activity of several protein kinases including AKT1, AKT2, BRAF V600E, EGFR, p38α and PDGFRβ at 100 μM using the radiometric or ADP-Glo assay method. Molecular docking simulation supported the initial kinase assay and suggested a common mode of interaction at the ATP-binding sites of these kinases, which demonstrates that compound 6 is a potential agent for cancer therapy deserving further research.

Keywords: EGFR; anticancer activity; molecular docking; triarylpyrazole derivatives; triazolo[1,5-a]pyridines.

MeSH terms

  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / pharmacology
  • Binding Sites
  • Catalytic Domain
  • Cell Line, Tumor
  • Cell Survival / drug effects
  • Humans
  • Hydrogen Bonding
  • Inhibitory Concentration 50
  • Ligands
  • Magnetic Resonance Spectroscopy
  • Molecular Docking Simulation*
  • Molecular Dynamics Simulation*
  • Protein Binding
  • Protein Kinase Inhibitors / chemistry*
  • Protein Kinase Inhibitors / pharmacology
  • Pyrazoles / chemistry*
  • Pyrazoles / pharmacology
  • Quantitative Structure-Activity Relationship

Substances

  • Antineoplastic Agents
  • Ligands
  • Protein Kinase Inhibitors
  • Pyrazoles
  • pyrazole