Identification of a small molecule inhibitor of serine 276 phosphorylation of the p65 subunit of NF-kappaB using in silico molecular docking

Cancer Lett. 2010 May 28;291(2):217-24. doi: 10.1016/j.canlet.2009.10.015. Epub 2009 Nov 11.

Abstract

NF-kappaB is activated in many types of cancer. Phosphorylation of p65 at serine 276 is required for the expression of a subset of NF-kappaB regulated genes, including vascular cell adhesion molecule-1 (VCAM-1) and interleukin-8 (IL-8). Thus, inhibition of serine 276 phosphorylation may prevent metastasis and angiogenesis in certain tumor types. Using in silico molecular docking, small molecules that are predicted to bind to a structural pocket near serine 276 were identified. One compound, NSC-127102, hinders serine 276 phosphorylation and the expression of IL-8 and VCAM-1. Small molecules such as NSC-127102 may be optimized for the future treatment of cancer.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Antineoplastic Agents / pharmacology
  • Breast Neoplasms / genetics
  • Carcinoma, Hepatocellular / genetics
  • Cell Line, Tumor
  • Cyclic AMP Response Element-Binding Protein / drug effects
  • Cyclic AMP Response Element-Binding Protein / metabolism
  • DNA, Complementary / genetics
  • Female
  • Humans
  • Interleukin-8 / genetics
  • Liver Neoplasms / genetics
  • NF-kappa B / metabolism*
  • Phosphoserine / antagonists & inhibitors
  • Phosphoserine / metabolism
  • Protein Subunits / antagonists & inhibitors
  • Protein Subunits / metabolism
  • RNA, Neoplasm / genetics
  • RNA, Neoplasm / isolation & purification
  • Reverse Transcriptase Polymerase Chain Reaction
  • Transfection
  • Vascular Cell Adhesion Molecule-1 / genetics

Substances

  • Antineoplastic Agents
  • Cyclic AMP Response Element-Binding Protein
  • DNA, Complementary
  • Interleukin-8
  • NF-kappa B
  • Protein Subunits
  • RNA, Neoplasm
  • Vascular Cell Adhesion Molecule-1
  • Phosphoserine