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Studies of the Croton nepetaefolius Bail. essential oil and constituents as anticholinesterase agents against Alzheimer’s disease

Camila Caldas Oliveira Passos, Lucas Lima Bezerra, Matheus Nunes da Rocha, Daniela Ribeiro Alves, Márcia Machado Marinho, Emmanuel Silva Marinho, and Selene Maia de Morais

Natural Products Chemistry Laboratory (LPQN), Ceará State University, Fortaleza, Ceara, Brazil



Received: 30 August 2022  Accepted: 29 November 2022


Alzheimer’s disease is a neurodegenerative disease that still has no cure and may progressively worse, leading to the individual’s death. In this context, the present work aimed to identify compounds of natural origin with anticholinesterase action and then possible agents against Alzheimer’s disease. In this direction, the essential oil of Croton nepetaefolius, which showed high anticholinesterase (AChE) action, by in vitro test performed in an ELISA reader was analyzed to correlate in silico the main compounds with AChE enzyme. The essential oil was extracted by hydrodistillation, and gas chromatography–mass spectrometry (GC/MS) did the identification of the main components of the oil, characterizing the six main components as: eucalyptol, methyleugenol, 3,5-dimethoxytoluene, 1,3,5-trimethoxybenzene, β-caryophyllene and germacrene B. In the ADME test, sesquiterpene demonstrated similar interaction with the enzyme AChE. Then, molecular docking simulations showed that all molecules analyzed have a high interaction potential with the AChE target, highlighted for the germacrene B, followed by ß-caryophyllene molecule with close action to physostigmine; nevertheless, their action is on a different site of AChE structure, being probably a non-competitive inhibitor. This result can lead to possible use of essential oil or its sesquiterpene constituents in combination with standard compounds due to their synergic action.

Keywords: Alzheimer; AChE; In vitro; Molecular docking

Full paper is available at

DOI: 10.1007/s11696-022-02611-4


Chemical Papers 77 (4) 2077–2088 (2023)

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