1. Molecular Docking and ADMET Profiling of Pimenta Dioica Bioactives: Targeting Carboxylesterase 1.
- Author
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M, Shikku Premachandran, Benny, Nikhitha, D, Thirumal Kumar, C, George Priya Doss, and Murthy, Pushpa S.
- Subjects
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THERAPEUTIC use of antioxidants , *ORGANIC compound analysis , *THERAPEUTIC use of essential oils , *COMPUTER-assisted molecular modeling , *IN vitro studies , *SWINE , *ANTI-inflammatory agents , *ANTILIPEMIC agents , *ESSENTIAL oils , *DISTILLATION , *TERPENES , *LIPIDS , *PHYTOCHEMICALS , *DESCRIPTIVE statistics , *ESTERASES , *CARBOCYCLIC acids , *PERMEABILITY , *ANIMAL experimentation , *PHENOLS , *LIPASES , *MOLECULAR structure , *DATA analysis software , *ANALYTICAL chemistry - Abstract
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. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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