article · Chemistry & Biodiversity
Essential oils extracted from three Artemisia species, specifically Artemisia campestris, Artemisia herba-alba, and Artemisia judaica, show clear capacity to inhibit enzymes linked to neurodegenerative processes. Laboratory assays revealed that all three plant extracts inhibit acetylcholinesterase and butyrylcholinesterase in a concentration-dependent manner. Artemisia judaica exhibited the highest potency against acetylcholinesterase, whereas Artemisia campestris was the most effective inhibitor of butyrylcholinesterase. Computational modelling of major monoterpene constituents, including camphor and piperitone, demonstrated stable interactions within the active sites of both enzymes. Further in silico evaluations indicated favourable pharmacokinetic features, including high potential for oral bioavailability and low toxicity risks. Overall, the findings demonstrate that these Artemisia species contain compounds capable of targeting key cholinesterase enzymes.
Enzymes such as acetylcholinesterase and butyrylcholinesterase break down neurotransmitters essential for memory and cognitive function. Identifying natural plant compounds that block these enzymes offers starting points for therapies aimed at managing neurodegenerative disorders such as Alzheimer's disease.
This research is early-stage drug discovery. Pharmaceutical developers could utilise these Artemisia-derived monoterpenes as lead compounds for developing future neurodegenerative disease treatments. However, the evidence is limited to in vitro assays and computer modelling, meaning substantial preclinical and clinical testing is still required before any real-world commercial application.
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ABSTRACT In this study, the essential oils (EOs) from Artemisia campestris , A. herba‐alba , and A. judaica , obtained by hydrodistillation and characterized by gas chromatography‐mass spectrometry, were investigated for their inhibitory potential against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) using a microtiter‐based assay, molecular docking, molecular dynamics (MD) simulations, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling analysis. Major monoterpenes were docked into the active sites of AChE and BChE, and key complexes were subjected to 100 ns MD simulations and molecular mechanics generalized born surface area binding free energy calculations. In silico ADMET analysis was further performed to assess pharmacokinetic properties and drug‐likeness of the most active compounds. The EOs exhibited a concentration‐dependent cholinesterase inhibition. A. judaica showed the strongest AChE inhibition (half‐maximal inhibitory concentration [IC 50 ] = 17.84 µg/mL), while A. campestris was the most effective against BChE (IC 50 = 9.82 µg/mL). Docking results revealed favorable interactions between key constituents, such as camphor and piperitone, and critical active site residues of the enzymes. MD simulations confirmed the structural stability and favorable binding of these ligands, as evidenced by low root mean square deviation fluctuations and consistent hydrogen bonding. ADMET predictions supported their oral bioavailability and low toxicity potential. These results highlight the cholinesterase inhibitory potential of three Artemisia ‐derived EOs and may provide an initial molecular basis for Alzheimer's disease management.
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DOI: 10.1002/cbdv.202502879
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