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Network Pharmacology and Molecular Docking Identify Medicarpin as a Potent CASP3 and ESR1 Binder Driving Apoptotic

Yanisa Rattanapan1,2, Sirinya Sitthirak1,3, Aman Tedasen1,3

  • 1Department of Medical Technology, School of Allied Health Sciences, Walailak University, Nakhon Si Thammarat 80160, Thailand.

International Journal of Molecular Sciences
|January 10, 2026
PubMed

Insights

Medicarpin shows potential for treating ovarian cancer (OC) by targeting multiple pathways involved in cell growth and death. Further research is needed to confirm its anticancer effects in OC.

Area of Science:

  • Oncology
  • Pharmacology
  • Bioinformatics

Background:

  • Ovarian cancer (OC) is a lethal gynecologic malignancy with poor outcomes due to late diagnosis and chemoresistance.
  • Current targeted therapies offer limited durable responses, highlighting the need for novel multitarget agents.
  • The molecular mechanisms of medicarpin, a natural phytoalexin, in OC are not well understood.

Purpose of the Study:

  • To elucidate the therapeutic landscape and molecular mechanisms of medicarpin in ovarian cancer using an integrative in silico approach.
  • To identify key molecular targets and pathways modulated by medicarpin in OC.

Main Methods:

  • Network pharmacology was used to identify overlapping targets of medicarpin in OC.
  • Pathway enrichment analysis (Gene Ontology and KEGG) identified significantly enriched signaling pathways.
  • Molecular docking simulations assessed the binding affinity of medicarpin to key target proteins.
  • Survival analysis evaluated the prognostic significance of identified hub genes.

Main Results:

  • 107 overlapping targets were identified, forming a protein-protein interaction network enriched in kinase-mediated and apoptotic signaling.
  • Ten hub genes, including CASP3, ESR1, and mTOR, were identified.
  • Medicarpin showed stable binding to CASP3 and ESR1, suggesting dual regulation of apoptotic and hormonal pathways.
  • The PI3K-Akt/mTOR and prolactin signaling pathways were significantly enriched.

Conclusions:

  • Medicarpin exhibits multitarget anticancer potential in ovarian cancer by modulating kinase-driven and hormone-dependent pathways.
  • The identified hub genes and pathways provide a molecular basis for medicarpin's therapeutic effects.
  • Further experimental validation is warranted to confirm medicarpin's efficacy and safety in OC treatment.
Keywords:
CASP3ESR1PI3K-Akt/mTOR pathwaymedicarpinmolecular dockingnetwork pharmacologyovarian cancer

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