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Background <p>Afzelin, a natural flavonoid, has exhibited promising anticancer activity, necessitating deeper investigation into its molecular mechanisms and therapeutic potential, particularly in breast cancer.</p> Methods <p>This study employed various in silico tools to investigate the binding interactions of Afzelin with key molecular targets involved in breast cancer, including estrogen receptors (ERα and ERβ), aromatase, HER2 receptor, kinases, PARP enzyme, microtubules, and immune checkpoint proteins. Comparative molecular docking and molecular dynamics simulations were conducted using FDA-approved drugs known to act on these pathways.</p> Results <p>Molecular docking and simulation studies revealed stable binding modes of Afzelin with ERα, ERβ, and aromatase, indicating its potential to modulate hormonal and enzymatic pathways critical in breast cancer progression. Comparison with FDA-approved drugs highlighted comparable or complementary binding patterns, suggesting Afzelin’s promise in combination therapy. Furthermore, ADMET profiling via AdmetSAR 3.0 demonstrated favorable pharmacokinetic properties and low predicted toxicity, reinforcing Afzelin’s drug-like characteristics.</p> Conclusion <p>The study presents Afzelin as a multi-target agent with the potential to synergize with existing therapies. These findings lay a robust foundation for future preclinical and clinical investigations into Afzelin’s efficacy and safety in breast cancer treatment.</p>

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A Multitargeted Approach to Breast Cancer Therapy: Exploring the Therapeutic Potential of Afzelin as a Combination Agent with FDA-Approved Breast Cancer Drugs

  • 期刊论文

  • 发表日期：

    2025年6月7日

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  • Dhilna Francis,
  • Abi T G,
  • Binitha R N

摘要

Background

Afzelin, a natural flavonoid, has exhibited promising anticancer activity, necessitating deeper investigation into its molecular mechanisms and therapeutic potential, particularly in breast cancer.

Methods

This study employed various in silico tools to investigate the binding interactions of Afzelin with key molecular targets involved in breast cancer, including estrogen receptors (ERα and ERβ), aromatase, HER2 receptor, kinases, PARP enzyme, microtubules, and immune checkpoint proteins. Comparative molecular docking and molecular dynamics simulations were conducted using FDA-approved drugs known to act on these pathways.

Results

Molecular docking and simulation studies revealed stable binding modes of Afzelin with ERα, ERβ, and aromatase, indicating its potential to modulate hormonal and enzymatic pathways critical in breast cancer progression. Comparison with FDA-approved drugs highlighted comparable or complementary binding patterns, suggesting Afzelin’s promise in combination therapy. Furthermore, ADMET profiling via AdmetSAR 3.0 demonstrated favorable pharmacokinetic properties and low predicted toxicity, reinforcing Afzelin’s drug-like characteristics.

Conclusion

The study presents Afzelin as a multi-target agent with the potential to synergize with existing therapies. These findings lay a robust foundation for future preclinical and clinical investigations into Afzelin’s efficacy and safety in breast cancer treatment.