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In Silico Identification of Small Molecules as New Cdc25 Inhibitors through the Correlation between Chemosensitivity

Antonino Lauria1, Annamaria Martorana1, Gabriele La Monica1

  • 1Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche "STEBICEF", University of Palermo, Viale delle Scienze Ed. 17, I-90128 Palermo, Italy.

International Journal of Molecular Sciences
|April 30, 2021
PubMed
Summary

Researchers identified novel small molecule inhibitors of the cell division cycle 25 (Cdc25) protein, a key target in cancer therapy. The lead compound, J3955, demonstrated significant antiproliferative effects and induced cell-cycle arrest in cancer cells.

Keywords:
Cdc25DRUDITHepG2antiproliferative activitycell cyclemolecular docking

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Area of Science:

  • Biochemistry
  • Molecular Biology
  • Medicinal Chemistry
  • Cancer Research

Background:

  • The cell division cycle 25 (Cdc25) protein family is essential for cell proliferation and represents a promising target for cancer therapeutics.
  • Targeting Cdc25 can disrupt uncontrolled cell growth characteristic of cancer.

Purpose of the Study:

  • To identify novel small molecule modulators of Cdc25 proteins using a computational and experimental approach.
  • To evaluate the antiproliferative and cell-cycle modulating effects of identified compounds.

Main Methods:

  • A mixed ligand-structure-based approach combining ligand-based screening and induced-fit docking (IFD) was employed.
  • In silico screening of a large molecular database identified potential Cdc25 inhibitors.
  • In vitro antiproliferative and enzymatic inhibition assays were performed on selected compounds.

Main Results:

  • Structurally diverse Cdc25 inhibitors were discovered.
  • Compound J3955 exhibited potent concentration-dependent antiproliferative activity against HepG2 cells (GI50 in low micromolar range).
  • J3955 induced G2/M-phase cell-cycle arrest, leading to mitotic failure, and increased phosphorylated Cdk1 levels, confirming Cdc25 pathway involvement.

Conclusions:

  • The study successfully identified novel small molecules, including J3955, that inhibit Cdc25 protein activity.
  • J3955 demonstrates potential as an anticancer agent by disrupting cell division.
  • The findings support Cdc25 as a viable therapeutic target for cancer treatment.