Tsaokoic Acid: A New Bicyclic Nonene from the Fruits of Amomum tsao-ko with Acetylcholinesterase Inhibitory Activity.

Hyunyoung KimHwaryeong Lee Hee Jin JungSang Gyun NohIsoo YounHyunkyung KwakYeju LeeSang-Jip NamSoosung Kang Hae Young Chung Eun Kyoung Seo

Published in: Molecules (Basel, Switzerland) (2023)

A new bicyclic nonene, tsaokoic acid ( 1 ), was isolated from the fruits of Amomum tsao-ko , together with three known compounds ( 2 - 4 ). The structure of 1 was elucidated by analyzing spectroscopic data including 1D and 2D NMR spectra and compounds 2 - 4 were identified as tsaokoin, vanillin, and tsaokoarylone, respectively, by comparing their NMR spectra with previously reported data. Compounds 1 - 4 showed possible inhibitory activity against acetylcholinesterase (AChE) in silico molecular docking simulations. They were submitted to in vitro assay system and exhibited moderate inhibitory activity with IC 50 values of 32.78, 41.70, 39.25, and 31.13 μM, respectively.

Keyphrases

molecular docking
molecular dynamics simulations
magnetic resonance
electronic health record
high resolution
big data
solid state
density functional theory
high throughput
molecular dynamics
machine learning
high intensity
deep learning
mass spectrometry