Elucidating the molecular mechanisms of essential oils' insecticidal action using a novel cheminformatics protocol.

Autor: Corrêa EJA; Multicenter Program in Postgraduate in Biochemistry and Molecular Biology, Federal University of São João del-Rei, Campus Divinópolis, Divinópolis, MG, Brazil.; Minas Gerais Agricultural Research Company (EPAMIG), Pitangui, MG, Brazil., Carvalho FC; Department of Computer Science, Institute of Exact Sciences-ICEx, Federal University of Minas Gerais, Campus Belo Horizonte, Belo Horizonte, MG, Brazil., de Castro Oliveira JA; Laboratory of Phytochemistry and Medicinal Plants, Department of Agriculture, Federal University of Lavras, Lavras, MG, Brazil., Bertolucci SKV; Laboratory of Phytochemistry and Medicinal Plants, Department of Agriculture, Federal University of Lavras, Lavras, MG, Brazil., Scotti MT; Chemistry Department, Exact and Nature Sciences Center, Federal University of Paraiba, Campus I, João Pessoa, PB, Brazil., Silveira CH; Technological Sciences Institute, Federal University of Itajubá, Itabira, MG, Brazil., Guedes FC; Technological Sciences Institute, Federal University of Itajubá, Itabira, MG, Brazil., Melo JOF; Department of Exact and Biological Sciences, Federal University of São João Del-Rei, Sete Lagoas Campus, Sete Lagoas, MG, Brazil., de Melo-Minardi RC; Department of Computer Science, Institute of Exact Sciences-ICEx, Federal University of Minas Gerais, Campus Belo Horizonte, Belo Horizonte, MG, Brazil., de Lima LHF; Multicenter Program in Postgraduate in Biochemistry and Molecular Biology, Federal University of São João del-Rei, Campus Divinópolis, Divinópolis, MG, Brazil. leofrancalima@ufsj.edu.br.; Department of Exact and Biological Sciences, Federal University of São João Del-Rei, Sete Lagoas Campus, Sete Lagoas, MG, Brazil. leofrancalima@ufsj.edu.br.
Jazyk: angličtina
Zdroj: Scientific reports [Sci Rep] 2023 Mar 21; Vol. 13 (1), pp. 4598. Date of Electronic Publication: 2023 Mar 21.
DOI: 10.1038/s41598-023-29981-3
Abstrakt: 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.
(© 2023. The Author(s).)
Databáze: MEDLINE
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