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Related Experiment Video

Updated: Jul 17, 2026

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BET Bromodomain Targeting by NSAIDs: Structural, Biophysical, and Computational Insights.

Ashok Sridhar1, Nivetha Kandhasami1, Shruti Mathur1

  • 1Department of Biophysics, National Institute of Mental Health and Neurosciences (NIMHANS), Bengaluru, India.

Proteins
|July 15, 2026
PubMed
Summary

FDA-approved drugs mefenamic acid and nimesulide bind to bromodomain and extra-terminal (BET) proteins, key targets for cancer and inflammation. Derivatives showed improved binding, suggesting potential as novel BET inhibitors.

Keywords:
binding assaysbromodomainscrystal structureslibrarymefenamic acidmolecular dynamic simulationnimesulidesurface plasmon resonance

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Area of Science:

  • Biochemistry
  • Structural Biology
  • Drug Discovery

Background:

  • The bromodomain and extra-terminal (BET) protein family regulates chromatin function and is a significant drug target for cancer and inflammatory diseases.
  • Developing novel BET inhibitors with innovative molecular structures is crucial for targeting epigenetic mechanisms.

Purpose of the Study:

  • To present crystal structures of hBRD2 and hBRD4 bromodomains complexed with FDA-approved drugs.
  • To design and evaluate novel BET inhibitors based on existing drug scaffolds.

Main Methods:

  • X-ray crystallography to determine protein-ligand complex structures.
  • Surface plasmon resonance (SPR) for quantitative binding affinity assays.
  • Computational methods including SeeSAR and molecular dynamics simulations for derivative design and stability analysis.

Main Results:

  • Crystal structures of hBRD2 BD2 with mefenamic acid (ID8) and nimesulide (NIM).
  • Crystal structure of hBRD4 BD1 with nimesulide (NIM).
  • SPR confirmed substantial binding of ID8 and NIM to hBRD2 and hBRD4 bromodomains.
  • Designed ID8 and NIM derivatives exhibited improved binding affinity.
  • Molecular dynamics simulations confirmed the stability of derivative binding.

Conclusions:

  • Mefenamic acid and nimesulide bind to hBRD2 and hBRD4 bromodomains.
  • Designed derivatives of mefenamic acid and nimesulide show potential as effective inhibitors of hBRD2 and hBRD4.
  • These findings contribute to the development of novel epigenetic therapies for cancer and inflammatory conditions.