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Molecules 2017, 22(10), 1677; doi:10.3390/molecules22101677

Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly

Institute of Chemistry, University of the Philippines Diliman, Quezon City 1101, Philippines
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Received: 5 September 2017 / Revised: 22 September 2017 / Accepted: 24 September 2017 / Published: 24 October 2017
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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 π -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. View Full-Text
Keywords: Diospyros discolor (Willd.); Drosophila melanogaster; ensemble docking; untargeted metabolomics; flexible receptor-ligand docking Diospyros discolor (Willd.); Drosophila melanogaster; ensemble docking; untargeted metabolomics; flexible receptor-ligand docking
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Dacanay, F.N.D.; Ladra, M.C.J.A.; Junio, H.A.; Nellas, R.B. Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly. Molecules 2017, 22, 1677.

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