Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly
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 disc...
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| Format: | Article |
| Language: | English |
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MDPI AG
2017-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/22/10/1677 |
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| author | Francoise Neil D. Dacanay Ma. Carmina Joyce A. Ladra Hiyas A. Junio Ricky B. Nellas |
| author_facet | Francoise Neil D. Dacanay Ma. Carmina Joyce A. Ladra Hiyas A. Junio Ricky B. Nellas |
| author_sort | Francoise Neil D. Dacanay |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-11T15:28:47Z |
| format | Article |
| id | doaj.art-1cd5fd9420d8446a84faded801c9d29f |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-11T15:28:47Z |
| publishDate | 2017-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-1cd5fd9420d8446a84faded801c9d29f2022-12-22T01:00:07ZengMDPI AGMolecules1420-30492017-10-012210167710.3390/molecules22101677molecules22101677Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit FlyFrancoise Neil D. Dacanay0Ma. Carmina Joyce A. Ladra1Hiyas A. Junio2Ricky B. Nellas3Institute of Chemistry, University of the Philippines Diliman, Quezon City 1101, PhilippinesInstitute of Chemistry, University of the Philippines Diliman, Quezon City 1101, PhilippinesInstitute of Chemistry, University of the Philippines Diliman, Quezon City 1101, PhilippinesInstitute of Chemistry, University of the Philippines Diliman, Quezon City 1101, PhilippinesEssential 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.https://www.mdpi.com/1420-3049/22/10/1677Diospyros discolor (Willd.)Drosophila melanogasterensemble dockinguntargeted metabolomicsflexible receptor-ligand docking |
| spellingShingle | Francoise Neil D. Dacanay Ma. Carmina Joyce A. Ladra Hiyas A. Junio Ricky B. Nellas Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly Molecules Diospyros discolor (Willd.) Drosophila melanogaster ensemble docking untargeted metabolomics flexible receptor-ligand docking |
| title | Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly |
| title_full | Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly |
| title_fullStr | Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly |
| title_full_unstemmed | Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly |
| title_short | Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly |
| title_sort | molecular affinity of mabolo extracts to an octopamine receptor of a fruit fly |
| topic | Diospyros discolor (Willd.) Drosophila melanogaster ensemble docking untargeted metabolomics flexible receptor-ligand docking |
| url | https://www.mdpi.com/1420-3049/22/10/1677 |
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