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Virtual Structural Similarity Elucidates Bioactivity of Fenchone: A Phytochemical Enriched in Fennel Essential Oil


Sukhchain Singh*, Pawan Gupta and Jeena Gupta   Pages 1 - 12 ( 12 )


Background: Fenchone is a natural monoterpene abundantly present in Fennel essential oil. It is known for its wound healing properties but its other biological activities are less explored.

Methods: We use an in silico structural similarity searching approaches to identify various biological activities of Fenchone. The identified biological activities of Fenchone (purchased from Sigma Aldrich) were validated by conducting DPPH free radical scavenging assay, MTT assay, well diffusion assay for antimicrobial activity and enzymatic assays to analyze the activity of different antioxidant enzymes.

Results: Camphor was found to possess maximum structural similarity with Fenchone (similarity-index 100). Molecular docking demonstrates that binding modes of the Fenchone were also similar to Camphor against protein Cytochrome CYP101D1 (PDB ID: 4C9K). Fenchone was also demonstrated to possess antioxidant activity (IC50: 3.32±0.008mM), antimicrobial activity (MIC: 0.49mM) and a very strong antifungal activity. Fenchone protects yeast cells from H2O2 induced cytotoxicity and cytotoxic to cancerous Hela cells (IC50: 12.63±0.12 µM). Fenchone treatment also showed decreased activity of antioxidant enzymes Glutathione-S-transferase, Catalase and Lipid Peroxidase.

Conclusion: To best of our knowledge this is first report which use structural similarity searching to explore biological activities of Fenchone.


Fenchone, Fennel, Similarity searching, Molecular docking, Cytoprotective


School of Bioengineering and Biosciences, Lovely Professional University (LPU), Phagwara, Punjab, School of Pharmaceutical Sciences, Lovely Professional University (LPU), Phagwara, Punjab, School of Bioengineering and Biosciences, Lovely Professional University (LPU), Phagwara, Punjab

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