Phytochemical Profile, Genotoxicity, and In Silico Toxicity Assessment, Antioxidant, and Neuroprotective Effects of <i>Clinopodium nepeta</i> Essential Oil: Inhibition of Acetylcholinesterase, Butyrylcholinesterase, and Monoamine Oxidase

Abstract

ABSTRACT The aim of this study was to evaluate the chemical composition, genotoxicity, in silico predicted toxicity, antioxidant activity, and neuroprotective potential of essential oil (EO) extracted from the aromatic and medicinal plant Clinopodium nepeta , native to eastern Morocco. Chemical composition was assessed by gas chromatography‐mass spectrometry, revealing the presence of 19 compounds, the main ones being neoisomenthol (29.66%), dihydrocarvone (11.07%), and pulegone (9.4%). Infrared spectra obtained by the attenuated total reflection–Fourier‐transform infrared technique showed remarkable similarities with typical oxygenated monoterpene profiles, confirming the predominance of these compounds among the main constituents of the EO. In silico genotoxicity and predicted toxicity assessments indicated the absence of genotoxicity for this EO, suggesting its safe use. The antioxidant activity of the EO was assessed using three different methods. The neuroprotective potential of this EO was evaluated through its ability to inhibit key enzymes involved in neurodegenerative processes. The EO demonstrated significant inhibitory activity against acetylcholinesterase with an IC 50 of 31.88 ± 2.23 µg/mL, butyrylcholinesterase with an IC 50 of 29.90 ± 2.99 µg/mL, and monoamine oxidase with an IC 50 of 12.92 ± 1.22 µg/mL. These results highlight the potential applications of C. nepeta EO in pharmaceutical development, particularly for neurological conditions.