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<p>The present study elucidates the anticancer potential of <i>Andrographis paniculata</i> against breast cancer through an integrative approach combining network pharmacology, molecular docking, molecular dynamics simulations and in-vitro assays. A total of 14 bioactive compounds and 215 potential therapeutic targets were identified, revealing key interactions with major signaling pathways, including PI3K-Akt, JAK-STAT and estrogen signaling. Among these, daucosterol, andrographidine C and apigenin demonstrated the strongest binding affinities and structural stability with core proteins AKT1, EGFR and STAT3. Molecular dynamics simulations confirmed the stability of these ligand-protein complexes over a 100 ns period. In-vitro validation using MCF-7 breast cancer cells showed a dose-dependent cytotoxic effect (IC<sub>50</sub> = 93.8&#xa0;µg/mL), increased apoptosis and G1 phase cell cycle arrest. Collectively, these results reveal that <i>A. paniculata</i> exerts a multi-targeted anticancer effect by modulating apoptosis, proliferation and angiogenic signaling, providing a mechanistic foundation for its potential development as a natural therapeutic agent for breast cancer treatment.</p>

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Deciphering the anti-cancer potential of Andrographis paniculata (Burm.f.) Nees (Acanthaceae) against breast Cancer: insights from network pharmacology and in-vitro studies

  • 期刊论文

  • 发表日期：

    2025年12月29日

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  • Arif Jamal Siddiqui,
  • Ahmed Mohajja Alshammari,
  • Mitesh Patel,
  • Ahmed EISA Mahmoud Ghoniem,
  • Hemlata Dwivedi-Agnihotri,
  • Noor Ziad Suliman AlBo’ul,
  • Sadaf Jahan,
  • Riadh Badraoui,
  • Mohd Adnan

摘要

The present study elucidates the anticancer potential of Andrographis paniculata against breast cancer through an integrative approach combining network pharmacology, molecular docking, molecular dynamics simulations and in-vitro assays. A total of 14 bioactive compounds and 215 potential therapeutic targets were identified, revealing key interactions with major signaling pathways, including PI3K-Akt, JAK-STAT and estrogen signaling. Among these, daucosterol, andrographidine C and apigenin demonstrated the strongest binding affinities and structural stability with core proteins AKT1, EGFR and STAT3. Molecular dynamics simulations confirmed the stability of these ligand-protein complexes over a 100 ns period. In-vitro validation using MCF-7 breast cancer cells showed a dose-dependent cytotoxic effect (IC50 = 93.8 µg/mL), increased apoptosis and G1 phase cell cycle arrest. Collectively, these results reveal that A. paniculata exerts a multi-targeted anticancer effect by modulating apoptosis, proliferation and angiogenic signaling, providing a mechanistic foundation for its potential development as a natural therapeutic agent for breast cancer treatment.