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

Shikku Premachandran, M. and Nikhitha, Benny and Thirumal Kumar, D. and George Priya Doss, C. and Pushpa Murthy, S. (2024) Molecular Docking and ADMET Profiling of Pimenta Dioica Bioactives: Targeting Carboxylesterase 1. Journal of Herbs, Spices & Medicinal Plants, 30 (4). pp. 333-352.

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Abstract

The study explored the chemical composition, antioxidant activ­ity, and potential antihyperlipidemic effects of Allspice (Pimentadioica) 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 outper­ forming the control (probucol). ADME-Tox predictions indicated favorable pharmacological profiles with controlled lipophilicity and toxicity.

Item Type:	Article
Uncontrolled Keywords:	Allspice; essential oil; antioxidant activity; ADMET prediction
Subjects:	600 Technology > 08 Food technology > 30 Spices/Condiments 600 Technology > 08 Food technology > 32 Antioxidants 600 Technology > 09 Industrial oils, fats, waxes, gases > 03 Essential oils
Divisions:	Plantation Products Spices and Flavour Technology
Depositing User:	Somashekar K S
Date Deposited:	20 Jan 2025 07:09
Last Modified:	20 Jan 2025 07:09
URI:	http://ir.cftri.res.in/id/eprint/18925

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