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Lakshmanan Loganathan1, Karthikeyan Muthusamy1, John Marshal Jayaraj1

  • 1a Department of Bioinformatics , Alagappa University , Karaikudi , India.

Journal of Biomolecular Structure & Dynamics
|September 12, 2018
PubMed
Summary

Researchers identified potent tankyrase (TNKS) inhibitors using virtual screening and molecular dynamics. These compounds show promise for developing new anticancer therapies targeting the Wnt/β-catenin pathway.

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Area of Science:

  • Oncology
  • Molecular Biology
  • Computational Chemistry

Background:

  • The Wnt/β-catenin pathway is crucial in cancer and regeneration, but its suppression is challenging for cancer treatment.
  • Poly(ADP-ribose) polymerase (PARP) enzymes, including tankyrase (TNKS), are emerging therapeutic targets for various diseases.
  • TNKS is a key target for intervening in multiple cancer types.

Purpose of the Study:

  • To explore molecular and quantum mechanics of drug-like compounds.
  • To identify potential tankyrase (TNKS) inhibitors using virtual screening.
  • To analyze the binding pocket and interactions of active residues within TNKS.

Main Methods:

  • Structure and ligand-based virtual screening across multiple databases.
  • Binding-free energy calculations for compound filtering.
Keywords:
PARPcolorectal cancermolecular dynamicstankyrasevirtual screening

Related Experiment Videos

  • Molecular dynamics simulations to assess compound stability and interactions.

    • Main Results:

    • Identified potent TNKS inhibitors, including LC_40781, LC_40777, LC_39767, LC_8346, NCI_682438, and NCI_721141.
    • Elucidated key interactions, such as hydrogen bonding with Asp1198, His1201, Tyr1203 (TNKS1) and Gly1032, Ser1068 (TNKS2).
    • Provided molecular insights into TNKS function and inhibitor binding.

    Conclusions:

    • The study offers valuable molecular knowledge of TNKS.
    • Identified lead compounds demonstrate potent activity against TNKS.
    • Findings guide future design of TNKS-specific inhibitors for cancer therapy.