Abstract
Essential oils extracted from plants are composed of volatile organic compounds that can affect insect behavior. Identifying the active components of the essential oils to their biochemical target is necessary to design novel biopesticides. In this study, essential oils extracted from Diospyros discolor (Willd.) were analyzed using gas chromatography mass spectroscopy (GC-MS) to create an untargeted metabolite profile. Subsequently, a conformational ensemble of the Drosophila melanogaster octopamine receptor in mushroom bodies (OAMB) was created from a molecular dynamics simulation to resemble a flexible receptor for docking studies. GC-MS analysis revealed the presence of several metabolites, i.e. mostly aromatic esters. Interestingly, these aromatic esters were found to exhibit relatively higher binding affinities to OAMB than the receptor’s natural agonist, octopamine. The molecular origin of this observed enhanced affinity is the -stacking interaction between the aromatic moieties of the residues and ligands. This strategy, computational inspection in tandem with untargeted metabolomics, may provide insights in screening the essential oils as potential OAMB inhibitors.
Highlights
In the search for novel pest control compounds, plant essential oils become an interesting topic as natural products-based pesticides, known as “biopesticides”, are safer than synthetic compounds available in the market
Essential oils are mixtures of metabolites that are believed to have a repugnant effect on insects [1,2,3,4,5]
In the Guianas, young leaf decoction is utilized as a remedy for hypertension, heart ailments, and diabetes [10]
Summary
In the search for novel pest control compounds, plant essential oils become an interesting topic as natural products-based pesticides, known as “biopesticides”, are safer than synthetic compounds available in the market. Essential oils are mixtures of metabolites that are believed to have a repugnant effect on insects [1,2,3,4,5]. Mabolo, as it is more popularly known, merits its inclusion in the genus Diospyros (“divine fruit”) because of the edible reddish-orange fruit with velvet fur and a characteristic smell attributed to the presence of several volatile metabolites. Bengali folkloric use of the juice from bark and leaves included use as an antidote for spider and snake bites, an eyewash and cleanser for external ailments such as eczema, relief for gastrointerstinal complaints, a soothing remedy for cardiovascular problems, and a cure for diabetes [9]. In the Guianas, young leaf decoction is utilized as a remedy for hypertension, heart ailments, and diabetes [10]
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