Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly
AbstractEssential 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
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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.
Dacanay FND, Ladra MCJA, Junio HA, Nellas RB. Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly. Molecules. 2017; 22(10):1677.Chicago/Turabian Style
Dacanay, Francoise N.D.; Ladra, Ma. C.J.A.; Junio, Hiyas A.; Nellas, Ricky B. 2017. "Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly." Molecules 22, no. 10: 1677.
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