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New 1,3,4-Thiadiazole-Based Dual B-Raf/VEGFR-2 Inhibitors With Potential Anti-Breast Activity: Design, Synthesis, In

Walid E Elgammal1, Hazem Elkady2, Hazem A Mahdy2

  • 1Department of Chemistry, Faculty of Science, Al-Azhar University, Nasr City, Cairo, Egypt.

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|September 29, 2025
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A novel thiadiazole derivative, compound 7b, shows potent anticancer activity by inhibiting B-Raf and VEGFR-2 kinases. This dual kinase inhibitor effectively targets breast cancer cells while sparing normal cells, indicating promise for new cancer therapies.

Keywords:
1,3,4‐thiadiazoleB‐RafMD simulationsVEGFR‐2breast cancermolecular docking

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Area of Science:

  • Medicinal Chemistry
  • Molecular Biology
  • Computational Chemistry

Background:

  • Targeting specific kinases like B-Raf and VEGFR-2 is crucial for effective cancer therapy.
  • Developing novel dual inhibitors offers a promising strategy to overcome resistance and improve treatment outcomes.
  • 1,3,4-thiadiazole scaffolds are recognized for their diverse biological activities, including anticancer potential.

Purpose of the Study:

  • To design, synthesize, and evaluate novel 1,3,4-thiadiazole derivatives as dual B-Raf and VEGFR-2 kinase inhibitors.
  • To identify potent anticancer agents with selectivity for cancer cells over normal cells.
  • To elucidate the mechanism of action and binding interactions of the lead compound.

Main Methods:

  • Synthesis of 1,3,4-thiadiazole derivatives.
  • In vitro kinase inhibition assays (B-Raf, VEGFR-2).
  • Cytotoxicity assays against breast cancer cell lines (MDA-MB-231, MCF-7) and normal cell lines (WI-38, WISH).
  • Flow cytometry for cell cycle analysis.
  • Gene expression analysis (qRT-PCR).
  • Wound-healing assays for cell migration.
  • Molecular docking and dynamics simulations.
  • Density Functional Theory (DFT) calculations.

Main Results:

  • Compound 7b demonstrated significant cytotoxicity against MDA-MB-231 and MCF-7 cells (IC50 = 9.66 and 15.83 µM) with high selectivity.
  • Compound 7b potently inhibited B-Raf (IC50 = 0.75 µM) and VEGFR-2 (IC50 = 58.13 nM).
  • 7b induced G1 cell-cycle arrest and apoptosis, evidenced by BAX/caspase upregulation and Bcl-2 downregulation.
  • Molecular simulations confirmed stable binding of 7b to kinase active sites with favorable binding energies.
  • Structure-activity relationship (SAR) indicated para-substituted electron-donating groups enhance potency.

Conclusions:

  • Compound 7b is a highly promising dual B-Raf and VEGFR-2 kinase inhibitor with significant anticancer potential.
  • The compound exhibits selective cytotoxicity and induces apoptosis and cell-cycle arrest in breast cancer cells.
  • Computational studies support the binding mode and stability of compound 7b, validating its potential as a lead for breast cancer therapy.