Chemical composition, acetylcholinesterase inhibition and molecular docking studies of essential oil from Knema hookeriana Warb. (Myristicaceae)

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 beta-caryophyllene (26.2%), germacrene D (12.5%), delta-cadinene (9.2%), germacrene B (8.8%) and bicyclogermacrene (5.5%). The essential oil showed acetylcholinesterase activity with IC50 value of 70.5 mu g/mL. The enzyme-ligand molecular docking study showed that beta-caryophyllene and delta-cadinene exhibited good binding affinities towards AChE with docking scores -8.1 kcal/mol and -8.3 kcal/mol, respectively. [Graphics] .

Automated summary

This study investigated the chemical composition, acetylcholinesterase inhibition, and molecular docking of the essential oil from Knema hookeriana Warb. The essential oil primarily consisted of beta-caryophyllene, germacrene D, delta-cadinene, germacrene B, and bicyclogermacrene. The essential oil exhibited acetylcholinesterase activity with an IC50 value of 70.5 μg/mL. Molecular docking studies showed that beta-caryophyllene and delta-cadinene had good binding affinities towards AChE.