Daturaolone from Datura metel L. Inhibits acetylcholinesterase and monoamine oxidase B.

Authors

Bilal Khan, Marryum, Abdur Rauf, Ayesha Tahir, Umer Rashid, Hira Naeem, Muhammad Saeed Jan, Muhammad Shafique, Saima Naz, Alessandra Gianoncelli, Giovanni Ribaudo

Published in

Natural product research. Pages 1-5. Aug 05, 2026. Epub Aug 05, 2026.

Abstract

Daturaolone is an amyrin-type triterpenoid isolated from Datura metel L. which was evaluated in the current study as a multitarget inhibitor of enzymes implicated in neurodegeneration, namely acetylcholinesterase (AChE), butyrylcholinesterase (BuChE), and monoamine oxidase B (MAO-B). While no significant inhibition was detected towards BuChE, daturaolone inhibited AChE (IC₅₀ = 45.06 ± 1.80 µM), even if with lower potency if compared to the positive control donepezil (IC₅₀ = 0.047 ± 0.001 µM). Concerning MAO-B, daturaolone displayed an IC₅₀ value of 28.04 ± 1.68 µM, higher of that of positive control safinamide (IC₅₀ = 0.027 ± 0.001 µM). Molecular docking was used to study the binding to the catalytic sites of the macromolecular targets, while ligand-based studies predicted low-affinity interactions with protein phosphatases, androgen receptor, and β-secretase 1, along with limited drug-likeness.

PMID:
42555879
Bibliographic data and abstract were imported from PubMed on 06 Aug 2026.

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