ArticleFrontiers in pharmacology2018
Discovery of Potent Disheveled/Dvl Inhibitors Using Virtual Screening Optimized With NMR-Based Docking Performance Index.
Article in Frontiers in pharmacology, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed, 30 citations in OpenAlex.
- Intrinsically dominant conformational diversity in PDZ1 within the tandem PDZ1-PDZ2 of human syntenin-1 underlined by crystal structures.Protein science : a publication of the Protein Society · 2026Article
- A Unique Trimeric Assembly of Human Dishevelled 1 PDZ Domain in Crystal: Implication of Homo- and Hetero-Oligomerization During Wnt Signaling Process.Molecules (Basel, Switzerland) · 2025Article
- Review
- Small-Molecule-Mediated Suppression of BMP Signaling by Selective Inhibition of BMP1-Dependent Chordin Cleavage.International journal of molecular sciences · 2023Article
- A systematic approach to identify host targets and rapidly deliver broad-spectrum antivirals.Molecular therapy : the journal of the American Society of Gene Therapy · 2022Article
- Anticancer Activity of (Cancers · 2022Article
- Targeting PDZ domains as potential treatment for viral infections, neurodegeneration and cancer.Biology direct · 2021Review
- Bone marrow mesenchymal stem cells promote prostate cancer cell stemness via cell-cell contact to activate the Jagged1/Notch1 pathway.Cell & bioscience · 2021Article
- Carboxylesterase Notum Is a Druggable Target to Modulate Wnt Signaling.Journal of medicinal chemistry · 2021Article
- Small-molecule inhibitors of the PDZ domain of Dishevelled proteins interrupt Wnt signalling.Magnetic resonance (Gottingen, Germany) · 2021Article
- Pharmacologically Targeting the WNT/β-Catenin Signaling Cascade: Avoiding the Sword of Damocles.Handbook of experimental pharmacology · 2021Article
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7 authors at 1 institution in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
Most solid tumors have their own cancer stem cells (CSCs), which are resistant to standard chemo-therapies. Recent reports have described that Wnt pathway plays a key role in self-renewal and tumorigenesis of CSCs. Regarding the Wnt/β-catenin pathway, Dvl (mammalian Disheveled) is an attractive target of drug discovery. After analyzing the PDZ domain of human Dvl1 (Dvl1-PDZ) using NMR, we subjected it to preliminary NMR titration studies with 17 potential PDZ-binding molecules including CalBioChem-322338, a commercially available Dvl PDZ domain inhibitor. Next, we performed virtual screening (VS) using the program GOLD with nine parameter sets. Results were evaluated using the NMR-derived docking performance index (NMR-DPI). One parameter set of GOLD docking showing the best NMR-DPI was selected and used for the second VS against 5,135 compounds. The second docking trial identified more than 1,700 compounds that exhibited higher scores than CalBioChem-322338. Subsequent NMR titration experiments with five new candidate molecules (NPL-4001, 4004, 4011, 4012, and 4013), Dvl1-PDZ revealed larger chemical shift changes than those of CalBioChem-322338. Finally, these compounds showed partial proliferation inhibition activity against BT-20, a triple negative breast cancer (TNBC) cell. These compounds are promising Wnt pathway inhibitors that are potentially useful for anti-TNBC therapy.
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