The objective was to determine the phytochemical composition and evaluate the in silico and in vivo biocidal activity of the essential oil of Cymbopogon citratus (DC.) Stapf in an Aedes aegypti model. The phytochemical composition was analyzed using Gas Chromatography coupled to the Mass Spectrometer, while molecular docking was used to evaluate the potential for inhibition of Acetylcholinesterase. The ovicidal, larvicidal, and adulticidal activities were investigated to evaluate the capacity of the essential oil to inhibit egg hatching and to cause mortality in larvae and adults of A. aegypti. The phytochemical analysis revealed the presence of 11 different compounds, with emphasis on β-myrcene (24.03%), β-citral (27.45%), and Neral (35.36%). In molecular docking, the compounds Geraniol (3.96%) and Linalool (2.77%) proved to be the best inhibitors. As for insecticidal activities, the essential oil of C. citratus was effective in inhibiting the hatching of A. aegypti eggs and was highly toxic to larvae. However, toxicity in adults of A. aegypti was incipient. These results indicate that the essential oil of C. citratus has potential as a candidate for the development of new insecticides aimed at controlling the immature stages of A. aegypti, possibly due to the inhibition of the enzyme acetylcholinesterase.
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