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

ABSTRACT: 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.

SUBMITTER: Correa EJA

PROVIDER: S-EPMC10028760 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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

Corrêa Eduardo José Azevedo EJA Carvalho Frederico Chaves FC de Castro Oliveira Júlia Assunção JA Bertolucci Suzan Kelly Vilela SKV Scotti Marcus Tullius MT Silveira Carlos Henrique CH Guedes Fabiana Costa FC Melo Júlio Onésio Ferreira JOF de Melo-Minardi Raquel Cardoso RC de Lima Leonardo Henrique França LHF

Scientific reports 20230321 1

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 refe ...[more]

PMID: 36944648

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Project description:The spotted wing drosophila (SWD), Drosophila suzukii Matsumura (Diptera: Drosophilidae), is an invasive polyphagous pest of soft-skinned fruit that has started to threaten small fruit production in Europe since 2008. High reproductive capacity, short generation time, and difficulties in visualizing early damage contribute to its rapid spread. Currently, the control strategy against D. suzukii mostly relies on treatment with synthetic insecticides. Keeping in mind that this pest causes the greatest damage during the harvesting period, control using chemicals is not recommended due to the increased risk of high pesticide residue levels in the fruit. With the aim of reducing the use of insecticides, there is a need for developing an environmentally safer way of control. Alternative solutions could rely on the use of essential oils (EOs), which can be used in conventional and organic production systems. Four essential oils, geranium (Pelargonium graveolens), dill (Anethum graveolens), Scots pine (Pinus sylvestris), and bergamot (Citrus bergamia), were assessed for their insecticidal effects using four different tests (contact toxicity, fumigant-contact toxicity, repellent effect, and multiple-choice tests). The EOs applied were dissolved in acetone at three different concentrations. The most promising one was the geranium essential oil, which had the best effect in all conducted tests, even at the lowest applied concentration. Geranium oil caused very high mortality (95%), even at the lowest concentration applied, after 24 h in the fumigant-contact test, and it caused a mortality of over 85% in the contact test. It was also noticed that geranium demonstrated a deterrent effect by repelling females from laying eggs for four days after at the lowest applied concentration. Scots pine and dill EOs have moderate to strong effects in most tests. The mortality of 100% was achieved for the highest applied concentration in the fumigant-contact and contact tests. Bergamot EO did not have any significant insecticidal activity. Geranium, Scots pine, and dill have great potential to be used as an environmentally friendly way of controlling D. suzukii as they exhibit deterrent, repellent, and insecticidal effects.

Project description:The advent of the "Green Revolution" was a great success in significantly increasing crop productivity. However, it involved high ecological costs in terms of excessive use of synthetic agrochemicals, raising concerns about agricultural sustainability. Indiscriminate use of synthetic pesticides resulted in environmental degradation, the development of pest resistance, and possible dangers to a variety of nontarget species (including plants, animals, and humans). Thus, a sustainable approach necessitates the exploration of viable ecofriendly alternatives. Plant-based biopesticides are attracting considerable attention in this context due to their target specificity, ecofriendliness, biodegradability, and safety for humans and other life forms. Among all the relevant biopesticides, plant essential oils (PEOs) or their active components are being widely explored against weeds, pests, and microorganisms. This review aims to collate the information related to the expansion and advancement in research and technology on the applications of PEOs as biopesticides. An insight into the mechanism of action of PEO-based bioherbicides, bioinsecticides, and biofungicides is also provided. With the aid of bibliometric analysis, it was found that ~75% of the documents on PEOs having biopesticidal potential were published in the last five years, with an annual growth rate of 20.51% and a citation per document of 20.91. Research on the biopesticidal properties of PEOs is receiving adequate attention from European (Italy and Spain), Asian (China, India, Iran, and Saudi Arabia), and American (Argentina, Brazil, and the United States of America) nations. Despite the increasing biopesticidal applications of PEOs and their widespread acceptance by governments, they face many challenges due to their inherent nature (lipophilicity and high volatility), production costs, and manufacturing constraints. To overcome these limitations, the incorporation of emerging innovations like the nanoencapsulation of PEOs, bioinformatics, and RNA-Seq in biopesticide development has been proposed. With these novel technological interventions, PEO-based biopesticides have the potential to be used for sustainable pest management in the future.

Dataset Information

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

Publications

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

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