Biological and computational studies for dual cholinesterases inhibitory effect of zerumbone

Jayeong Hwang, Kumju Youn, Yeongseon Ji, Seonah Lee, Gyutae Lim, Jinhyuk Lee, Chi Tang Ho, Sun Hee Leem, Mira Jun

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) mediate the degradation of acetylcholine (ACh), a primary neurotransmitter in the brain. Cholinergic deficiency occurs during the progression of Alzheimer’s disease (AD), resulting in widespread cognitive dysfunction and decline. We evaluated the potential effect of a natural cholinesterase inhibitor, zerumbone, using in vitro target enzyme assays, as well as in silico docking and ADMET (absorption, distribution, metabolism, excretion, and toxicity) simulation. Zerumbone showed a predominant cholinesterase inhibitory property with IC50 values of 2.74 ± 0.48 µM and 4.12 ± 0.42 µM for AChE and BChE, respectively; however, the modes of inhibition were different. Computational docking simulation indicated that Van der Waals interactions between zerumbone and both the cholinesterases were the main forces responsible for its inhibitory effects. Furthermore, zerumbone showed the best physicochemical properties for both bioavailability and blood–brain barrier (BBB) permeability. Together, in the present study, zerumbone was clearly identified as a unique dual AChE and BChE inhibitor with high permeability across the BBB, suggesting a strong potential for its physiological benefits and/or pharmacological efficacy in the prevention of AD.

Original languageEnglish (US)
Article number1215
Issue number5
StatePublished - May 2020

All Science Journal Classification (ASJC) codes

  • Food Science
  • Nutrition and Dietetics


  • Alzheimer’s disease (AD)
  • Cholinesterases
  • Computational docking simulation
  • Zerumbone


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