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 (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.