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<p>Long chain aliphatic ketones have gained increasing attention due to their structural diversity and broad pharmacological significance. <i>Trewia polycarpa</i>, a medicinal plant widely used in traditional healthcare systems of Bangladesh, remains underexplored as a source of such bioactive constituents. The n hexane extract of <i>T. polycarpa</i> root bark was subjected to silica gel column chromatography, leading to the isolation of a saturated aliphatic ketone. Spectroscopic and spectrometric analyses, including FTIR, ¹H-NMR, ¹³C-NMR, DEPT 135, and LC-MS/MS, in comparison with literature data, enabled the characterization and identification of the compound as hentriacontan 16 one. To investigate its potential biological relevance, molecular docking using PyRx software was performed against selected therapeutic targets, including bacterial hydrolase FphH (PDB ID: 8FTP), penicillin binding protein (6G9S), interleukin 10 (2ILK), cytochrome c peroxidase (1AEM), NF κB inducing kinase (6WPP), and the δ opioid receptor (6PT2). The compound exhibited moderate binding affinities (−5.7 to −4.8&#xa0;kcal/mol), primarily driven by hydrophobic interactions. These findings represent the first report of hentriacontan 16 one from <i>T. polycarpa</i> and provide a foundation for future experimental bioassays, toxicity evaluations, and mechanistic studies. Subsequent research should emphasize large scale isolation and comprehensive bioassays to further assess its therapeutic potential and possible synergistic effects with other phytochemicals.</p>

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Isolation and structural characterization of a long chain aliphatic ketone hentriacontan 16 one from the root bark of Trewia polycarpa as a potential source of bioactive compounds

  • 期刊论文

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  • 发表日期：

    2026年3月11日

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  • Md. Jahirul Islam,
  • Hayatullah,
  • Md. Golam Mostafa,
  • Md. Nakib Hossen,
  • Nusrat Jahan,
  • Md. Ataur Rahman,
  • Abu Yousuf,
  • Kaiser Mahmood Fahim,
  • Ahmad Niaz Rahman,
  • Md. Ripaj Uddin

摘要

Long chain aliphatic ketones have gained increasing attention due to their structural diversity and broad pharmacological significance. Trewia polycarpa, a medicinal plant widely used in traditional healthcare systems of Bangladesh, remains underexplored as a source of such bioactive constituents. The n hexane extract of T. polycarpa root bark was subjected to silica gel column chromatography, leading to the isolation of a saturated aliphatic ketone. Spectroscopic and spectrometric analyses, including FTIR, ¹H-NMR, ¹³C-NMR, DEPT 135, and LC-MS/MS, in comparison with literature data, enabled the characterization and identification of the compound as hentriacontan 16 one. To investigate its potential biological relevance, molecular docking using PyRx software was performed against selected therapeutic targets, including bacterial hydrolase FphH (PDB ID: 8FTP), penicillin binding protein (6G9S), interleukin 10 (2ILK), cytochrome c peroxidase (1AEM), NF κB inducing kinase (6WPP), and the δ opioid receptor (6PT2). The compound exhibited moderate binding affinities (−5.7 to −4.8 kcal/mol), primarily driven by hydrophobic interactions. These findings represent the first report of hentriacontan 16 one from T. polycarpa and provide a foundation for future experimental bioassays, toxicity evaluations, and mechanistic studies. Subsequent research should emphasize large scale isolation and comprehensive bioassays to further assess its therapeutic potential and possible synergistic effects with other phytochemicals.