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<p>Groundnut de-oiled cake (GDOC), an underutilized agro-industrial byproduct, has untapped potential as a source of bioactive compounds with therapeutic relevance<b>.</b> This study aimed to profile the phytochemical constituents of GDOC and evaluate their potential anticancer activities using in silico approaches. The methanol extract of GDOC was subjected to gas chromatography–mass spectrometry (GC–MS) to identify its phytochemical components. The identified compounds were tested against six cancer-related targets (PTEN, HER2, CXCR4, CDK1, NEK2, and AR-regulated protein) using molecular docking, and their binding stability was evaluated using molecular dynamics simulations. Nineteen major compounds were tentatively identified in the methanol extract of the GDOC based on GC–MS analysis. Docking studies revealed promising interactions, with glide scores ranging from − 2.82 to − 8.14&#xa0;kcal/mol. MD simulations suggested the dynamic stability of the key protein–ligand complexes. The predicted plant compounds stigmasterol, linoleic acid, and gamma-sitosterol showed a strong ability to bind to important targets related to breast and ovarian cancer. This <i>in silico</i> study suggested that GDOC-derived compounds possess potential anticancer properties. However, experimental validation through <i>in vitro</i> and <i>in vivo</i> studies is essential to confirm these findings.</p>

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In silico identification of anticancer potential of groundnut de-oiled cake extract against cancer targets

  • 期刊论文

  • 发表日期：

    2026年6月16日

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  • Raju Balaji,
  • Muthukrishnan Dhivya Dharshini,
  • Dhamodharan Prabhu,
  • Velliyur Kanniappan Gopalakrishnan,
  • Rekha Thiruvengadam,
  • Rekha Arcot,
  • Muthu Thiruvengadam

摘要

Groundnut de-oiled cake (GDOC), an underutilized agro-industrial byproduct, has untapped potential as a source of bioactive compounds with therapeutic relevance. This study aimed to profile the phytochemical constituents of GDOC and evaluate their potential anticancer activities using in silico approaches. The methanol extract of GDOC was subjected to gas chromatography–mass spectrometry (GC–MS) to identify its phytochemical components. The identified compounds were tested against six cancer-related targets (PTEN, HER2, CXCR4, CDK1, NEK2, and AR-regulated protein) using molecular docking, and their binding stability was evaluated using molecular dynamics simulations. Nineteen major compounds were tentatively identified in the methanol extract of the GDOC based on GC–MS analysis. Docking studies revealed promising interactions, with glide scores ranging from − 2.82 to − 8.14 kcal/mol. MD simulations suggested the dynamic stability of the key protein–ligand complexes. The predicted plant compounds stigmasterol, linoleic acid, and gamma-sitosterol showed a strong ability to bind to important targets related to breast and ovarian cancer. This in silico study suggested that GDOC-derived compounds possess potential anticancer properties. However, experimental validation through in vitro and in vivo studies is essential to confirm these findings.