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Essential oils (EOs) are a promising source for novel environmentally safe insecticides. However, the structural diversity of their compounds poses challenges to accurately elucidate their biological mechanisms of action. We present a new chemoinformatics methodology aimed at predicting the impact of essential oil (EO) compounds on the molecular targets of commercial insecticides. Our approach merges virtual screening, chemoinformatics, and machine learning to identify custom signatures and reference molecule clusters. By assigning a molecule to a cluster, we can determine its most likely interaction targets. Our findings reveal that the main targets of EOs are juvenile hormone-specific proteins (JHBP and MET) and octopamine receptor agonists (OctpRago). Three of the twenty clusters show strong similarities to the juvenile hormone, steroids, and biogenic amines. For instance, the methodology successfully identified E-Nerolidol, for which literature points indications of disrupting insect metamorphosis and neurochemistry, as a potential insecticide in these pathways. We validated the predictions through experimental bioassays, observing symptoms in blowflies that were consistent with the computational results. This new approach sheds a higher light on the ways of action of EO compounds in nature and biotechnology. It also opens new possibilities for understanding how molecules can interfere with biological systems and has broad implications for areas such as drug design.

Populations of Culex quinquefasciatus Say, 1823 (Diptera: Culicidae) have shown resistance to insecticides of the carbamate and organophosphate classes. The objective of this study was to assess the susceptibility of C. quinquefasciatus larvae to essential oils from leaves of Eugenia uniflora L., Melaleuca armillaris (Sol. ex Gaertn.) Sm., and Schinus molle L and C. quinquefasciatus larvae’s biochemical responses after their exposure to these leaves. The essential oils were chemically analyzed by GC and GC/MS. First, the lethal concentration for 50% (LC 50 ) values was estimated using different concentrations of essential oils and probit analysis. The larvae were exposed for 1 h at the LC 50 estimated for each essential oil. The susceptibility of the larvae to essential oils was evaluated using the following biochemical parameters: concentrations of total protein and reduced glutathione; levels of production of hydrogen peroxide and lipid peroxidation; and the activity of the enzyme acetylcholinesterase (AChE). The main chemical constituents in E. uniflora were E -β-ocimene, curzerene, germacrene B, and germacrone; in M. armillaris were 1,8-cineole and terpinolene; and in S. molle were sabinene, myrcene, and sylvestrene. The essential oils had LC 50 values between 31.52 and 60.08 mg/L, all of which were considered effective. All of them also promoted changes in biochemical parameters when compared to the control treatment. The essential oils of S. molle and E. uniflora inhibited the activity of the AChE enzyme, and the essential oil of M. armillaris increased it. All essential oils had larvicidal activity against C. quinquefasciatus , but the essential oil of E. uniflora was the most efficient. Thus, the findings of the present study suggest that the essential oil of E. uniflora can be considered promising for the development of botanical larvicides.