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<p><i>Aegle marmelos (L.) Correa</i> is a rich source of bioactive primary and secondary metabolites with notable therapeutic relevance. This study outlines a targeted enrichment protocol for three important bioactive compounds—Quinic acid, Myo-inositol, and 2,4-di-tert-butylphenol from enriched fractions from <i>A. marmelos</i> fruit and leaves followed by a comprehensive evaluation of their antihypertensive, antidiabetic, and anti-inflammatory properties using in-silico, in-vitro, and ex-vivo models. Plant fractions were selectively enriched using integrated chromatographic techniques, and quantified through advanced analytical platforms including HPTLC, HPLC, GC-MS, DSA-MS, FTIR, and both 1D and 2D NMR spectroscopy. Bioactivity was assessed through a multi-tiered approach encompassing in-silico, in-vitro, and ex-vivo models. Compound(s) contents of 0.24% w/w, 0.075% w/w, and 0.20% w/w were reported by the NMR-SMA analysis for the 2,4DTBP, QA, and MI enriched fractions, respectively. 2,4DTBP was detected by GC-MS analysis at 20:20&#xa0;min, with a quantified content of 0:289% w/w. In cytotoxicity tests, QA and MI were found to be safe and non-toxic, and they showed greater anti-diabetic activity, especially in β-glucosidase inhibition. With a score of −6.9&#xa0;kcal/mol, 2,4DTBP, an anti-diabetic activity GLUT-1 enzyme inhibitor that targets the 4PYP protein, outperformed other compounds in the biological activity evaluations. The ADMET analyses’ predictions were confirmed by the 2,4DTBP enriched fraction’s relatively higher cytotoxicity when compared to the QA and MI enriched fractions. Additionally, TNF-α was more inhibited by QA and MI enriched fractions than IFN-γ (IC50 ≈ 700 pg/mL for TNF-α; IC50 ≈ 850 pg/mL for IFN-γ). Ex vivo tests verified the fractions’ capacity to lower ROS generation and inhibit pro-inflammatory cytokines (TNF-α, IFN-γ), with 2,4DTBP once more demonstrating the strongest impact. The 2,4DTBP fraction was especially successful in lowering the generation of ROS. With a Vina score of -6.6&#xa0;kcal/mol, 2,4DTBP was the most potent metabolite in molecular docking against the 4CA5 ACE protein. The docking scores for MI and QA were − 5.6&#xa0;kcal/mol and − 6.0&#xa0;kcal/mol, respectively. The enrichment strategy produced quantifiable amounts of each compound, which were verified by various techniques and produced consistent results across methods despite the naturally low abundance. This work presents a scalable and economical method for enhancing trace phytochemicals from <i>A. marmelos</i>, providing a viable pathway for the creation of targeted phytopharmaceuticals for the treatment of chronic illnesses.</p> Graphical abstarct <p></p>

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NMR-guided metabolomic evaluation of Aegle marmelos (L.) Correa: unveiling antihypertensive, antidiabetic, and anti-inflammatory activities

  • 期刊论文

  • 发表日期：

    2026年3月27日

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  • Ritu Tiwari,
  • Aishwarya Singh Chauhan,
  • Meenakshi Dahiya,
  • Mahaveer Dhobi,
  • V. Kalaiselvan

摘要

Aegle marmelos (L.) Correa is a rich source of bioactive primary and secondary metabolites with notable therapeutic relevance. This study outlines a targeted enrichment protocol for three important bioactive compounds—Quinic acid, Myo-inositol, and 2,4-di-tert-butylphenol from enriched fractions from A. marmelos fruit and leaves followed by a comprehensive evaluation of their antihypertensive, antidiabetic, and anti-inflammatory properties using in-silico, in-vitro, and ex-vivo models. Plant fractions were selectively enriched using integrated chromatographic techniques, and quantified through advanced analytical platforms including HPTLC, HPLC, GC-MS, DSA-MS, FTIR, and both 1D and 2D NMR spectroscopy. Bioactivity was assessed through a multi-tiered approach encompassing in-silico, in-vitro, and ex-vivo models. Compound(s) contents of 0.24% w/w, 0.075% w/w, and 0.20% w/w were reported by the NMR-SMA analysis for the 2,4DTBP, QA, and MI enriched fractions, respectively. 2,4DTBP was detected by GC-MS analysis at 20:20 min, with a quantified content of 0:289% w/w. In cytotoxicity tests, QA and MI were found to be safe and non-toxic, and they showed greater anti-diabetic activity, especially in β-glucosidase inhibition. With a score of −6.9 kcal/mol, 2,4DTBP, an anti-diabetic activity GLUT-1 enzyme inhibitor that targets the 4PYP protein, outperformed other compounds in the biological activity evaluations. The ADMET analyses’ predictions were confirmed by the 2,4DTBP enriched fraction’s relatively higher cytotoxicity when compared to the QA and MI enriched fractions. Additionally, TNF-α was more inhibited by QA and MI enriched fractions than IFN-γ (IC50 ≈ 700 pg/mL for TNF-α; IC50 ≈ 850 pg/mL for IFN-γ). Ex vivo tests verified the fractions’ capacity to lower ROS generation and inhibit pro-inflammatory cytokines (TNF-α, IFN-γ), with 2,4DTBP once more demonstrating the strongest impact. The 2,4DTBP fraction was especially successful in lowering the generation of ROS. With a Vina score of -6.6 kcal/mol, 2,4DTBP was the most potent metabolite in molecular docking against the 4CA5 ACE protein. The docking scores for MI and QA were − 5.6 kcal/mol and − 6.0 kcal/mol, respectively. The enrichment strategy produced quantifiable amounts of each compound, which were verified by various techniques and produced consistent results across methods despite the naturally low abundance. This work presents a scalable and economical method for enhancing trace phytochemicals from A. marmelos, providing a viable pathway for the creation of targeted phytopharmaceuticals for the treatment of chronic illnesses.

Graphical abstarct