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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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Structure-Based Virtual Screening of New Skp1 Inhibitor Chemotypes Targeting F-Box Binding Interface.

Muzammal Hussain1,2,3, Yongzhi Lu1,4, Gui-Zhen Wang5

  • 1Center for Chemical Biology and Drug Discovery, Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences, Guangzhou, 510530, People's Republic of China.

Drug Design, Development and Therapy
|April 6, 2026
PubMed
Summary
This summary is machine-generated.

Researchers identified novel chemical scaffolds targeting Skp1 (Skip protein 1) for cancer therapy. These compounds disrupt Skp1:F-box interactions and show potential for developing selective Skp1 inhibitors.

Keywords:
Skp1 inhibitorsbinding free energyhydrophobic hotspotmolecular dockingmolecular dynamics simulationvirtual screening

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Area of Science:

  • Medicinal Chemistry
  • Structural Biology
  • Cancer Therapeutics

Background:

  • Skp1 (Skip protein 1) is a validated target for cancer treatment.
  • Existing Skp1 inhibitors lack structural diversity and specificity.
  • Novel chemical scaffolds are needed for potent and selective Skp1 inhibition.

Purpose of the Study:

  • To identify novel chemical scaffolds targeting Skp1.
  • To develop potent and specific Skp1 inhibitors for cancer therapy.

Main Methods:

  • Structure-based virtual screening (SBVS) of ~280,000 compounds.
  • Molecular dynamics (MD) simulations targeting the Skp1 P1 hotspot.
  • In vitro biophysical (TSA, FP assays) and biochemical validation.
  • Cell viability assays across cancer cell lines.

Main Results:

  • 28 potential Skp1 inhibitor hits were identified via SBVS.
  • Several compounds demonstrated direct binding to Skp1.
  • Compounds #03, #05, #07, #09, #22, #24, and #28 inhibited Skp1:F-box interaction.
  • Compounds #04, #12, and #24 exhibited low-to-moderate micromolar EC50 values in cell viability assays.

Conclusions:

  • Compounds #04, #12, and #24 represent promising scaffolds for Skp1 inhibitor development.
  • These scaffolds can serve as starting points for structure-activity relationship (SAR) studies.
  • Future research may lead to a new class of selective Skp1 inhibitors for cancer treatment.