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Related Experiment Video

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Web Services for Molecular Docking Simulations.

Nelson J F da Silveira1, Felipe Siconha S Pereira2, Thiago C Elias3

  • 1Laboratory of Molecular Modeling and Computer Simulation/MolMod-CS, Institut of Exact Science/ICEx, Federal University of Alfenas/UNIFAL-MG, Alfenas, MG, Brazil. nelsonjfs@gmail.com.

Methods in Molecular Biology (Clifton, N.J.)
|August 28, 2019
PubMed
Summary
This summary is machine-generated.

Molecular docking simulations are crucial for analyzing protein complexes. The DockThor web service facilitates these simulations, demonstrated here with epidermal growth factor receptor and a cancer-related ligand.

Keywords:
ComplexDocking affinityProtein–ligandProtein–proteinScore functionWeb dockingWeb services

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Area of Science:

  • Computational chemistry and structural biology.
  • Bioinformatics and drug discovery.
  • Cancer research and molecular biology.

Background:

  • Molecular docking is vital for understanding protein-protein and protein-ligand interactions.
  • Web services enhance scientific collaboration across disciplines.
  • Epidermal growth factor receptor is a key target in cancer research.

Purpose of the Study:

  • To demonstrate the utility of the DockThor web service for molecular docking simulations.
  • To analyze the docking of a specific ligand against the epidermal growth factor receptor.

Main Methods:

  • Utilized the DockThor web service for molecular docking.
  • Performed docking simulations of a ligand against the epidermal growth factor receptor structure.

Main Results:

  • Successfully performed protein-ligand docking simulations using DockThor.
  • The study illustrates the application of DockThor in analyzing interactions with a significant cancer marker.

Conclusions:

  • The DockThor web service is a valuable tool for molecular docking.
  • This approach aids in the study of protein-ligand interactions relevant to cancer research.