Molecular Docking and ADMET Profiling of Pimenta Dioica Bioactives: Targeting Carboxylesterase 1

The study explored the chemical composition, antioxidant activity, and potential antihyperlipidemic effects of Allspice (Pimenta dioica) leaf essential oil. The oil yield from hydro-distillation was 1.61 ± 0.35% (v/w), with major compounds identified by GC-MS analysis as eugenol (72.06 ± 3.93%), β-p...

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Bibliographic Details
Published in:Journal of herbs, spices & medicinal plants spices & medicinal plants, 2024-10, Vol.30 (4), p.333-352
Main Authors: M, Shikku Premachandran, Benny, Nikhitha, D, Thirumal Kumar, C, George Priya Doss, Murthy, Pushpa S.
Format: Article
Language:English
Subjects:
ADMET prediction
Allspice
antioxidant activity
Antioxidants
Biocompatibility
Biological activity
Carboxylesterase
Chemical activity
Chemical composition
Chromatography
Distillation
essential oil
Essential oils
Eugenol
Limonene
Lipids
Molecular docking
Pinene
Polyphenols
Toxicity
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Summary:The study explored the chemical composition, antioxidant activity, and potential antihyperlipidemic effects of Allspice (Pimenta dioica) leaf essential oil. The oil yield from hydro-distillation was 1.61 ± 0.35% (v/w), with major compounds identified by GC-MS analysis as eugenol (72.06 ± 3.93%), β-pinene (9.29 ± 3.33%), chavicol (6.95 ± 0.6%), limonene (3.05 ± 0.71%), and 3-octenol (1.55 ± 1.07%). The oil's antioxidant activity (426 ± 3.5 mg TE g −1 ) was attributed to polyphenols. It also reduced porcine pancreatic lipase activity, suggesting potential in managing dietary lipids. Molecular docking showed strong binding to CES1, with eugenol, limonene, β-pinene, and octenol outperforming the control (probucol). ADME-Tox predictions indicated favorable pharmacological profiles with controlled lipophilicity and toxicity.
ISSN:1049-6475
1540-3580
DOI:10.1080/10496475.2024.2361427