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Purpose <p><i>Ageratum houstonianum</i> is an aromatic member of the Asteraceae family with increasing relevance as a potential source of bioactive essential oils. The medicinally significant plant is valued for its phytoconstituents, including alkaloids, flavonoids, and terpenoids, which exhibit antimicrobial, antioxidant, and anti-inflammatory properties. This study investigates the chemical composition, structural characteristics, and bioefficacy of flower and leaf essential oils of <i>Ageratum houstonianum</i> collected from the Himalayan foothills, with emphasis on their antioxidant, anti-inflammatory, and molecular interaction profiles.</p> Methods <p>Essential oils were extracted by hydrodistillation and analyzed using gas chromatography–mass spectrometry to identify volatile constituents based on fragmentation patterns and spectral matching. Antioxidant activity was evaluated using DPPH radical scavenging, metal chelation, reducing power, and total antioxidant assays. Anti-inflammatory potential was assessed through protein denaturation inhibition. Molecular docking was conducted against cyclooxygenase-2 and superoxide dismutase, followed by ADMET prediction.</p> Results <p>GC–MS analysis identified chromene derivatives such as precocene I and precocene II as dominant in flower oil, while leaf oil was enriched with sesquiterpenes and phenolic compounds, including caryophyllene E and eugenol. Structural elucidation based on fragmentation patterns confirmed the presence of these compounds. Leaf essential oil exhibited significantly higher antioxidant and anti-inflammatory activities. Docking analysis revealed a strong binding affinity of caryophyllene E with both targets, cyclooxygenase-2 and superoxide dismutase, supporting its role in biological activity.</p> Conclusion <p>The study demonstrates that structural diversity of essential oil constituents contributes directly to their bioefficacy. These findings highlight the potential of <i>A. houstonianum</i> as a source of functionally active essential oils, while emphasizing the need for further experimental validation of molecular predictions. The findings support the prospective utilization of this species as a value-added aromatic oil crop for pharmaceutical, nutraceutical, and functional ingredient development.</p>

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Phytochemistry and bioefficacy of Ageratum houstonianum leaf and flower essential oils: antioxidant, anti-inflammatory, and molecular docking studies

  • 期刊论文

  • 发表日期：

    2026年5月23日

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  • Prashant Kumar,
  • Ananya Bahuguna,
  • Kanchan Gairola,
  • Rohit Pujari,
  • Dharmendra Singh Rawat,
  • Om Prakash,
  • Ravendra Kumar,
  • Shiv Kumar Dubey

摘要

Purpose

Ageratum houstonianum is an aromatic member of the Asteraceae family with increasing relevance as a potential source of bioactive essential oils. The medicinally significant plant is valued for its phytoconstituents, including alkaloids, flavonoids, and terpenoids, which exhibit antimicrobial, antioxidant, and anti-inflammatory properties. This study investigates the chemical composition, structural characteristics, and bioefficacy of flower and leaf essential oils of Ageratum houstonianum collected from the Himalayan foothills, with emphasis on their antioxidant, anti-inflammatory, and molecular interaction profiles.

Methods

Essential oils were extracted by hydrodistillation and analyzed using gas chromatography–mass spectrometry to identify volatile constituents based on fragmentation patterns and spectral matching. Antioxidant activity was evaluated using DPPH radical scavenging, metal chelation, reducing power, and total antioxidant assays. Anti-inflammatory potential was assessed through protein denaturation inhibition. Molecular docking was conducted against cyclooxygenase-2 and superoxide dismutase, followed by ADMET prediction.

Results

GC–MS analysis identified chromene derivatives such as precocene I and precocene II as dominant in flower oil, while leaf oil was enriched with sesquiterpenes and phenolic compounds, including caryophyllene E and eugenol. Structural elucidation based on fragmentation patterns confirmed the presence of these compounds. Leaf essential oil exhibited significantly higher antioxidant and anti-inflammatory activities. Docking analysis revealed a strong binding affinity of caryophyllene E with both targets, cyclooxygenase-2 and superoxide dismutase, supporting its role in biological activity.

Conclusion

The study demonstrates that structural diversity of essential oil constituents contributes directly to their bioefficacy. These findings highlight the potential of A. houstonianum as a source of functionally active essential oils, while emphasizing the need for further experimental validation of molecular predictions. The findings support the prospective utilization of this species as a value-added aromatic oil crop for pharmaceutical, nutraceutical, and functional ingredient development.