Antioxidant Capacity and Acetylcholinesterase Inhibitory Activity of Ethanolic Rhizome Extract of Curcuma xanthorrhiza: An Integrated in Vitro and in Silico Study
DOI:
https://doi.org/10.48048/tis.2026.13412Keywords:
Acetylcholinesterase inhibitors, Alzheimer’s disease, Bioactive compounds, Curcuma xanthorrhiza, Molecular docking, PharmacokineticsAbstract
Alzheimer’s disease (AD) is the leading cause of dementia and is characterized by progressive memory loss and cognitive decline. A key pathological mechanism involves excessive hydrolysis of acetylcholine by acetylcholinesterase (AChE), resulting in impaired cholinergic neurotransmission. Therefore, AChE remains a major therapeutic target. Curcuma xanthorrhiza rhizome contains diverse bioactive compounds with reported neuroprotective potential. This study presents the first integrated metabolomics-bioactivity-ADMET workflow applied to ethanolic C. xanthorrhiza extract to systematically identify potential natural AChE inhibitors. Secondary metabolites, including total phenolics, flavonoids, tannins, and alkaloids, were quantified by colorimetric methods. Antioxidant capacity was evaluated using DPPH, FRAP, and lipid peroxidation inhibition assays. Metabolite profiling was conducted by UHPLC-Q-Orbitrap-HRMS, and AChE inhibitory activity was assessed using the Ellman method, with donepezil as the reference drug. Molecular docking against AChE (PDB ID: 6O4W) and in silico ADMET prediction were performed to elucidate binding interactions and pharmacokinetic suitability. The extract exhibited strong antioxidant activity and significant AChE inhibition (IC₅₀ 46.63 µg/mL), while donepezil showed very strong inhibition (IC₅₀ 0.03 µg/mL). Metabolomic analysis identified 43 compounds, predominantly curcuminoids and sesquiterpenes, with xanthorrhizol quantified as a major constituent. Docking analysis revealed several high-affinity ligands; bisdemethoxycurcumin showed the strongest binding energy (ΔGbind −11.55 kcal/mol) but less favorable ADMET properties. In contrast, xanthorrhizol (ΔGbind −8.63 kcal/mol) demonstrated balanced binding interactions and a more favorable predicted pharmacokinetic profile. Overall, this integrative approach enables rational prioritization of bioactive constituents from complex plant extracts and highlights xanthorrhizol as a promising candidate for further experimental validation as a natural AChE inhibitor.
HIGHLIGHTS
- Ethanolic extract of Curcuma xanthorrhiza showed strong antioxidant capacity.
- Ethanolic extract of Curcuma xanthorrhiza showed strong inhibition of acetylcholinesterase.
- High levels of phenolics, flavonoids, tannins, and alkaloids are quantified prior to metabolomic profiling.
- UHPLC-Q-Orbitrap-HRMS-based metabolomics identifies 43 bioactive compounds in ethanolic extract.
- In silico docking reveals xanthorrhizol and bisdemethoxycurcumin as key acetylcholinesterase binders.
GRAPHICAL ABSTRACT
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