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<p>Breast cancer is a leading cause of death among women worldwide. Current breast cancer therapies have experienced drawbacks such as adverse effects and multi-drug resistance, and these underscore an urgent need for newer drugs. 17β-Hydroxysteroid dehydrogenase type 1 (17β-HSD1) is an attractive target in hormone-dependent breast cancer. <i>Annona muricata</i> is an ethnomedicinally useful plant that is well known for its anticancer properties. The aim of this study was to perform virtual screening of <i>A. muricata</i>-derived phytochemicals against 17β-HSD1 using an integrated computational approach. Molecular docking and MD simulation studies identified the annonaceous acetogenins (annocatalin, muricin F, and annomuricin B) as potential 17β-HSD1 inhibitors. These compounds exhibited high MMGBSA binding energies (–128.05, − 115.53, and − 106.61&#xa0;kcal/mol respectively), relative to the co-crystallized ligand (–49.97&#xa0;kcal/mol). The identified compounds interacted with the 17β-HSD1’s “catalytic triad” residues (SER142, TYR155, LYS159) and were stabilised at the substrate-binding site through hydrogen bonding and hydrophobic interactions. Analysis of the structural stability and dynamics, including RMSD and RMSF, showed that the 17β-HSD1-acetogenin complexes exhibited stable binding while some fluctuations were observed in RoG analysis. Experimental validation using in vitro enzymatic and cell-based assays is essential to confirm their functional inhibitory potency for breast cancer therapy.</p>

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Exploring the anti-breast cancer potential of Annona muricata (soursop)-derived compounds against 17β-hydroxysteroid dehydrogenase-1: computational approach

  • 期刊论文

  • 发表日期：

    2026年5月28日

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  • Abiodun I. Amusan,
  • Yemi A. Adekunle,
  • Shalom O. Adeyemi,
  • Victor I. Olaoye,
  • Babatunde B. Samuel,
  • Olaposi I. Omotuyi,
  • Babatunji E. Oyinloye

摘要

Breast cancer is a leading cause of death among women worldwide. Current breast cancer therapies have experienced drawbacks such as adverse effects and multi-drug resistance, and these underscore an urgent need for newer drugs. 17β-Hydroxysteroid dehydrogenase type 1 (17β-HSD1) is an attractive target in hormone-dependent breast cancer. Annona muricata is an ethnomedicinally useful plant that is well known for its anticancer properties. The aim of this study was to perform virtual screening of A. muricata-derived phytochemicals against 17β-HSD1 using an integrated computational approach. Molecular docking and MD simulation studies identified the annonaceous acetogenins (annocatalin, muricin F, and annomuricin B) as potential 17β-HSD1 inhibitors. These compounds exhibited high MMGBSA binding energies (–128.05, − 115.53, and − 106.61 kcal/mol respectively), relative to the co-crystallized ligand (–49.97 kcal/mol). The identified compounds interacted with the 17β-HSD1’s “catalytic triad” residues (SER142, TYR155, LYS159) and were stabilised at the substrate-binding site through hydrogen bonding and hydrophobic interactions. Analysis of the structural stability and dynamics, including RMSD and RMSF, showed that the 17β-HSD1-acetogenin complexes exhibited stable binding while some fluctuations were observed in RoG analysis. Experimental validation using in vitro enzymatic and cell-based assays is essential to confirm their functional inhibitory potency for breast cancer therapy.