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Updated: Apr 1, 2026

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
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A structural model of the anaphase promoting complex co-activator (Cdh1) and in silico design of inhibitory compounds

H Rahimi1, B Negahdari2, M A Shokrgozar3

  • 1Department of Molecular Medicine, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, I.R. Iran.

Research in Pharmaceutical Sciences
|October 3, 2015
PubMed

Insights

Researchers predicted the 3D structure of Cdh1, a protein involved in cancer, and designed potential inhibitory compounds. This structural insight could lead to new cancer treatments targeting Cdh1.

Area of Science:

  • Biochemistry
  • Structural Biology
  • Computational Chemistry

Background:

  • The anaphase-promoting complex (APC) regulates cell cycle and chromosome segregation.
  • APC activation depends on co-activators Cdh1 and Cdc20.
  • Cdh1 is implicated in cancer pathogenesis and represents a potential therapeutic target.

Purpose of the Study:

  • To predict the 3D structure of Cdh1.
  • To design novel inhibitory compounds targeting Cdh1 based on its predicted structure.

Main Methods:

  • Homology modeling using MODELLER.
  • Molecular dynamics simulations using the Gromacs package.
  • Virtual screening and molecular docking using AutoDock.

Main Results:

  • The 3D structure of Cdh1 was successfully predicted.
  • Cdh1 exhibits a propeller-like structure with DW40 repeats.
  • The binding pocket for inhibitory compounds was identified.

Conclusions:

  • The predicted Cdh1 structure provides a basis for rational drug design.
  • Identified binding pockets can guide the development of Cdh1 inhibitors.
  • This study offers potential strategies for developing new cancer therapeutics.
Keywords:
CancerCdh1Homology modelingVirtual screening and docking

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