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Related Experiment Video

Updated: Jan 13, 2026

Method for Identifying Small Molecule Inhibitors of the Protein-protein Interaction Between HCN1 and TRIP8b
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Targeting the TRIM28-EZH2 Protein-Protein Interface With Cysteine-Reactive Covalent Inhibitors: A Computational

Ibrahim Oluwatobi Kehinde1, Vuyisa Mzozoyana2, Sizwe J Zamisa2

  • 1Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.

Chemistry & Biodiversity
|January 8, 2026
PubMed
Summary

Aberrant protein-protein interactions drive cancer. This study identifies covalent inhibitors targeting the TRIM28-EZH2 complex, a key driver of tumor progression, offering a new therapeutic strategy.

Keywords:
EZH2TRIM28cancercovalent dockingcovalent molecular dynamics simulationprotein–protein interaction

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Area of Science:

  • Oncology
  • Molecular Biology
  • Drug Discovery

Background:

  • Aberrant protein-protein interactions (PPIs) are critical in cancer, promoting tumor growth via transcriptional repression and epigenetic silencing.
  • The TRIM28-EZH2 interaction maintains repressive chromatin, contributing to tumorigenesis.

Purpose of the Study:

  • To model the TRIM28-EZH2 complex and identify small molecules targeting their interface.
  • To explore covalent inhibition as a strategy against oncogenic PPIs.

Main Methods:

  • Protein-protein docking was used to model the TRIM28-EZH2 complex structure.
  • A cysteine-focused covalent inhibitor library was screened.
  • Molecular dynamics simulations assessed compound stability and binding.

Main Results:

  • A stable interface between TRIM28's RBCC domain and EZH2's PRC2 domain was identified.
  • Four lead covalent inhibitors were discovered, with compound C87 showing the best binding free energy (-57.2 kcal/mol).
  • Compound C87 demonstrated stable interactions during simulations.

Conclusions:

  • Covalent inhibition is a promising strategy to disrupt the oncogenic TRIM28-EZH2 complex.
  • Targeting this PPI could restore tumor suppressor gene expression and inhibit cancer progression.