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<p>Breast cancer is the second leading cause of death among women worldwide. Despite advances in treatment, current therapies are often limited by severe side effects. Naturally derived compounds have shown therapeutic potential with minimal adverse reactions, offering an alternative to conventional treatments. <i>Punica granatum</i>, a deciduous shrub known for its medicinal properties, has demonstrated anti-cancer activity, although its precise mechanism of action in breast cancer remains unclear. This study aimed to investigate the molecular mechanisms through which <i>P. granatum</i> act against breast cancer. <i>We</i> used network pharmacology to identify key targets, mechanisms and pathways involved in breast cancer. Molecular docking assessed the binding affinity of <i>P. granatum</i> compounds, followed by 100 ns molecular dynamics to evaluate the stability of the punicafolin-STAT3 complex. In addition, gene expression analysis was performed to determine the relevance of key genes identified through network pharmacology. The analysis revealed 160 overlapping targets, including AKT1 and STAT3, and pathways such as PI3K-AKT and JAK-STAT3. Molecular docking results indicated that punicafolin exhibited the highest binding affinity for STAT3 (-8.40&#xa0;kcal/mol), highlighting it as a key target for breast cancer treatment. Molecular dynamics simulations further showed that punicafolin’s RMSD and RMSF values remained stable initially but fluctuated after 40 nanoseconds. GEPIA2 analysis showed that AKT1 was moderately upregulated, while STAT3 expression remained unchanged in tumor tissues. Survival analysis revealed that AKT1 and STAT3 had no impact on prognosis. This study reveals that punicafolin can functionally target STAT3 regardless of its expression level, offering a new therapeutic mechanism for breast cancer treatment. Further in vitro and in vivo studies are needed to explore its therapeutic potential in breast cancer.</p> Graphical Abstract <p></p>

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Screening of potential constituents and its molecular mechanism of Punica granatum against breast cancer using network pharmacology

  • 期刊论文

  • 发表日期：

    2025年6月28日

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  • Santhia Pushbaraj,
  • Chitra Vellapandian,
  • Kathiravan Muthukumaradoss

摘要

Breast cancer is the second leading cause of death among women worldwide. Despite advances in treatment, current therapies are often limited by severe side effects. Naturally derived compounds have shown therapeutic potential with minimal adverse reactions, offering an alternative to conventional treatments. Punica granatum, a deciduous shrub known for its medicinal properties, has demonstrated anti-cancer activity, although its precise mechanism of action in breast cancer remains unclear. This study aimed to investigate the molecular mechanisms through which P. granatum act against breast cancer. We used network pharmacology to identify key targets, mechanisms and pathways involved in breast cancer. Molecular docking assessed the binding affinity of P. granatum compounds, followed by 100 ns molecular dynamics to evaluate the stability of the punicafolin-STAT3 complex. In addition, gene expression analysis was performed to determine the relevance of key genes identified through network pharmacology. The analysis revealed 160 overlapping targets, including AKT1 and STAT3, and pathways such as PI3K-AKT and JAK-STAT3. Molecular docking results indicated that punicafolin exhibited the highest binding affinity for STAT3 (-8.40 kcal/mol), highlighting it as a key target for breast cancer treatment. Molecular dynamics simulations further showed that punicafolin’s RMSD and RMSF values remained stable initially but fluctuated after 40 nanoseconds. GEPIA2 analysis showed that AKT1 was moderately upregulated, while STAT3 expression remained unchanged in tumor tissues. Survival analysis revealed that AKT1 and STAT3 had no impact on prognosis. This study reveals that punicafolin can functionally target STAT3 regardless of its expression level, offering a new therapeutic mechanism for breast cancer treatment. Further in vitro and in vivo studies are needed to explore its therapeutic potential in breast cancer.

Graphical Abstract