| Title: | Molecular Affinity of Mabolo Extracts to an Octopamine Receptor of a Fruit Fly |
| Author(s): | Dacanay FND; Ladra M; Junio HA; Nellas RB; |
| Address: | "Institute of Chemistry, University of the Philippines Diliman, Quezon City 1101, Philippines. fnd06101995@gmail.com. Institute of Chemistry, University of the Philippines Diliman, Quezon City 1101, Philippines. carminaladra@gmail.com. Institute of Chemistry, University of the Philippines Diliman, Quezon City 1101, Philippines. hiyas.junio@gmail.com. Institute of Chemistry, University of the Philippines Diliman, Quezon City 1101, Philippines. ricky.nellas@upd.edu.ph" |
| DOI: | 10.3390/molecules22101677 |
| ISSN/ISBN: | 1420-3049 (Electronic) 1420-3049 (Linking) |
| 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 pi -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" |
| Keywords: | "Animals Diospyros/*chemistry Drosophila Drosophila Proteins/*chemistry Molecular Docking Simulation Molecular Structure Mushroom Bodies/chemistry Oils, Volatile/*chemistry Plant Extracts/chemistry Protein Binding Receptors, Biogenic Amine/*chemistry Volat;" |
| Notes: | "MedlineDacanay, Francoise Neil D Ladra, Ma Carmina Joyce A Junio, Hiyas A Nellas, Ricky B eng Switzerland 2017/10/25 Molecules. 2017 Oct 24; 22(10):1677. doi: 10.3390/molecules22101677" |
