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<p>Essential oils from medicinal plants have shown to possess cancer cell targeting activity. However, <i>Ficus recurvata</i> and <i>F. sagittifolia</i> essential oils remain unexamined. Hence, we investigated the essential oil from both plants and assessed their anticancer potential using an in silico approach. <i>F. recurvata</i> and <i>F. sagittifolia</i> leaves and stem bark essential oils were extracted by hydro-distillation with a Clevenger apparatus. Their constituents were analyzed using Gas Chromatography–Electron Impact Mass Spectrometry. Compound structures were retrieved from PubChem, energy minimization and geometry optimization were done using Spartan’14. Molecular docking simulations were conducted against BCL-2 (PDB ID: 4MAN) using PyRx. A total of 6, 23, 26, and 27 compounds were identified in <i>F. sagittifolia</i> leaf, <i>F. recurvata</i> leaf, <i>F. sagittifolia</i> stem bark, and <i>F. recurvata</i> stem bark essential oils, respectively, with varied compositions of 92.3–98.0%. Oxygenated sesquiterpenes, sesquiterpene hydrocarbons and apocarotenes were common class of compounds found in both plants parts. Molecular docking simulations performed against BCL-2 revealed Phenanthrene showing the strongest binding affinity (−7.6&#xa0;kcal/mol, Ki = 2.7&#xa0;µM) followed by <i>epi</i>-α-Muurolol and 1-bisabolone which also demonstrated favorable interactions. ADMET profiling via SwissADME and ADMETLAB 3 revealed favourable pharmacokinetic properties, including high intestinal absorption, low toxicity, and compliance with Lipinski’s Rule of Five. Bioavailability radar plots confirmed drug-likeness across key parameters. These findings suggest that <i>F. recurvata</i> and <i>F. sagittifolia</i> essential oils are rich sources of bioactive molecules, with phenanthrene, <i>epi</i>-α-Muurolol, and 1-bisabolone emerging as promising compounds for BCL-2–targeted therapeutic development in cancer therapy.</p>

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Essential oils of Ficus recurvata and Ficus sagittifolia (Moraceae) as potential BCL-2 inhibitors in cancer therapy

  • 期刊论文

  • 发表日期：

    2026年3月22日

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  • Olayombo Margaret Banwo,
  • Cecilia Opeyemi Babarinde,
  • Akingbolabo Daniel Ogunlakin,
  • Olaoluwa Omosalewa Olaoluwa,
  • Suleiman Temitayo Badmos,
  • Isiaka Mohammed,
  • Flamini Guido

摘要

Essential oils from medicinal plants have shown to possess cancer cell targeting activity. However, Ficus recurvata and F. sagittifolia essential oils remain unexamined. Hence, we investigated the essential oil from both plants and assessed their anticancer potential using an in silico approach. F. recurvata and F. sagittifolia leaves and stem bark essential oils were extracted by hydro-distillation with a Clevenger apparatus. Their constituents were analyzed using Gas Chromatography–Electron Impact Mass Spectrometry. Compound structures were retrieved from PubChem, energy minimization and geometry optimization were done using Spartan’14. Molecular docking simulations were conducted against BCL-2 (PDB ID: 4MAN) using PyRx. A total of 6, 23, 26, and 27 compounds were identified in F. sagittifolia leaf, F. recurvata leaf, F. sagittifolia stem bark, and F. recurvata stem bark essential oils, respectively, with varied compositions of 92.3–98.0%. Oxygenated sesquiterpenes, sesquiterpene hydrocarbons and apocarotenes were common class of compounds found in both plants parts. Molecular docking simulations performed against BCL-2 revealed Phenanthrene showing the strongest binding affinity (−7.6 kcal/mol, Ki = 2.7 µM) followed by epi-α-Muurolol and 1-bisabolone which also demonstrated favorable interactions. ADMET profiling via SwissADME and ADMETLAB 3 revealed favourable pharmacokinetic properties, including high intestinal absorption, low toxicity, and compliance with Lipinski’s Rule of Five. Bioavailability radar plots confirmed drug-likeness across key parameters. These findings suggest that F. recurvata and F. sagittifolia essential oils are rich sources of bioactive molecules, with phenanthrene, epi-α-Muurolol, and 1-bisabolone emerging as promising compounds for BCL-2–targeted therapeutic development in cancer therapy.