1. Chemical composition, acetylcholinesterase inhibition and molecular docking studies of essential oil from Knema hookeriana Warb. (Myristicaceae).
- Author
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Salihu AS, Salleh WMNHW, and Ogunwa TH
- Subjects
- Sesquiterpenes chemistry, Sesquiterpenes pharmacology, Gas Chromatography-Mass Spectrometry, Sesquiterpenes, Germacrane chemistry, Oils, Volatile chemistry, Oils, Volatile pharmacology, Molecular Docking Simulation, Cholinesterase Inhibitors chemistry, Cholinesterase Inhibitors pharmacology, Acetylcholinesterase drug effects, Acetylcholinesterase metabolism, Polycyclic Sesquiterpenes chemistry, Myristicaceae chemistry
- Abstract
The genus Knema Lour. is distributed mainly in Southeast Asian and widely used in folk medicine for treating diseases such as jaundice, chronic fever, and inflammation. The chemical composition, acetylcholinesterase inhibition, and molecular docking studies of essential oil from Knema hookeriana Warb. were investigated in this study. The essential oil was achieved through hydrodistillation and was characterised using gas chromatography (GC-FID) and gas chromatography-mass spectrometry (GC-MS). The acetylcholinesterase inhibitory activity was evaluated using Ellman method while molecular docking studies were carried out using Autodock v.4.3.2. The results revealed that the essential oil examined consisted mainly of β-caryophyllene (26.2%), germacrene D (12.5%), δ-cadinene (9.2%), germacrene B (8.8%) and bicyclogermacrene (5.5%). The essential oil showed acetylcholinesterase activity with IC
50 value of 70.5 µg/mL. The enzyme-ligand molecular docking study showed that β-caryophyllene and δ-cadinene exhibited good binding affinities towards AChE with docking scores -8.1 kcal/mol and -8.3 kcal/mol, respectively.- Published
- 2024
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