Virtual Screening of Plant Volatile Compounds Reveals a High Affinity of Hylamorpha elegans (Coleoptera: Scarabaeidae) Odorant-Binding Proteins for Sesquiterpenes From Its Native Host

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dc.contributor.authorGonzález-González, Angélica
dc.contributor.authorPalma-Millanao, Rubén
dc.contributor.authorYáñez, Osvaldo
dc.contributor.authorRojas, Maximiliano
dc.contributor.authorMutis, Ana
dc.contributor.authorVenthur, Herbert
dc.contributor.authorQuiroz, Andrés
dc.contributor.authorRamírez, Claudio C.
dc.date.accessioned2016-06-23T21:31:34Z
dc.date.available2016-06-23T21:31:34Z
dc.date.issued2016
dc.descriptionIndexación: Web of Sciencees
dc.description.abstractHylamorpha elegans (Burmeister) is a native Chilean scarab beetle considered to be a relevant agricultural pest to pasture and cereal and small fruit crops. Because of their cryptic habits, control with conventional methods is difficult; therefore, alternative and environmentally friendly control strategies are highly desirable. The study of proteins that participate in the recognition of odorants, such as odorant-binding proteins (OBPs), offers interesting opportunities to identify new compounds with the potential to modify pest behavior and computational screening of compounds, which is commonly used in drug discovery, may help to accelerate the discovery of new semiochemicals. Here, we report the discovery of four OBPs in H. elegans as well as six new volatiles released by its native host Nothofagus obliqua (Mirbel). Molecular docking performed between OBPs and new and previously reported volatiles from N. obliqua revealed the best binding energy values for sesquiterpenic compounds. Despite remarkable divergence at the amino acid level, three of the four OBPs evaluated exhibited the best interaction energy for the same ligands. Molecular dynamics investigation reinforced the importance of sesquiterpenes, showing that hydrophobic residues of the OBPs interacted most frequently with the tested ligands, and binding free energy calculations demonstrated van der Waals and hydrophobic interactions to be the most important. Altogether, the results suggest that sesquiterpenes are interesting candidates for in vitro and in vivo assays to assess their potential application in pest management strategies.es
dc.description.urihttp://jinsectscience.oxfordjournals.org/content/16/1/30
dc.identifier.citationJOURNAL OF INSECT SCIENCE, 16es
dc.identifier.issn1536-2442
dc.identifier.otherhttp://dx.doi.org/10.1093/jisesa/iew008
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/840
dc.language.isoenes
dc.publisherOxford Univ Presses
dc.rights.urihttps://creativecommons.org/licenses/by-nc/4.0/
dc.subjectInsect olfactiones
dc.subjectMolecular dynamicses
dc.subjectNothofagus obliquaes
dc.subjectProtein predictiones
dc.subjectMM/GBSAes
dc.subjectANOPHELES-GAMBIAEes
dc.subjectRELEASE MECHANISMes
dc.subjectCRYSTAL-STRUCTUREes
dc.subjectCHEMICAL ECOLOGYes
dc.subjectLIGAND-BINDINGes
dc.subjectBOMBYX-MORIes
dc.subjectRECOGNITIONes
dc.subjectMOSQUITOes
dc.subjectSIMULATIONes
dc.titleVirtual Screening of Plant Volatile Compounds Reveals a High Affinity of Hylamorpha elegans (Coleoptera: Scarabaeidae) Odorant-Binding Proteins for Sesquiterpenes From Its Native Hostes
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