Publication:
Essential oil constituents as ecdysone receptor ligands of pest insects: in silico approach with autodock vina

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col.comunidadvinculadaComunidad científica colombianaes_CO
col.contrato0572-2012es_CO
col.date.proyecto2018-01
col.programa.colcienciasProgramas de CT+I Ejecutados por Redes de Conocimientoes_CO
col.tipo.espGeneración de contenidos impresos, radiales, audiovisuales, multimedia, virtuales y Creative Commonses_CO
dc.audienceInvestigadoreses_CO
dc.coverage.spatialColombiaes_CO
dc.creatorMaldonado Rojas, Wilson
dc.creatorHernandez Lambraño, Ricardo
dc.creatorOlivero Vebel, Jesús
dc.creator.corporativoBio-Red-CO-CENIVAMes_CO
dc.creator.corporativoUniversidad de Cartagena, Unicartagenaes_CO
dc.creator.mailjoliverov@unicartagena.edu.coes_CO
dc.date.accessioned2019-04-02T13:21:32Z
dc.date.available2019-04-02T13:21:32Z
dc.date.embargoEndinfo:eu-repo/date/embargoEnd/2024-01-31es_CO
dc.date.issued2015
dc.description.abstractThe search for alternatives to the insect pest control has become a major global worry. These factor added to climate change may affect severely the agricultural production. Synthetic chemicals have been used as a system of control of these types of insects, although their application has raised various concerns including environment and human health damage. Nevertheless, the use of natural compounds, primarily those derived from plants like essential oils have been proposed as alternative for this purpose. Some authors have proposed different protein targets, among them chitin synthase, nicotinic acetylcholine receptor (nAChR), gamma-amino butyric acid (GABA) receptor and ecdysone receptor (EcR). However, the biochemical mechanisms responsible of their insecticide action are still lacking information. In this work, 47 constituents of essential oils were evaluated in silico in order to identify potential agonist of the ecdysone receptor to four pest insect species (Bemisia tabaci; 1Z5X, Tribolium castaneum, 2NXX, Heliothis virescens; 2R40, Helicoverpa armigera; 3IXP) using molecular docking protocols with AutoDock Vina 1.1 program. The results showed that essential oils constituents such as Camphorene, Kaur-16-ene, Pimara-7,15-dien-3-one, Pimara-7,15-dien-3-ol, Virifidol produced promising theoretical affinity values (between -8.2 to -8.8 kcal/mol) taking as reference the mean affinity value (-8.2 kcal/mol) obtained for eleven EcR LBD agonists with biological activity reported in the literature. AutoDock Vina affinities scores for several EcR LDB active compounds on the four different structures evaluated, found that only for H. virescen (PDB: 2R40) showed a significant linear correlation (r = 0.688, p-value <0.028) for theoretical affinity values and biological activity data, supporting the computational reliability of the predictions made by our docking simulations. Theoretical approaches suggest that these constituents of essential oils may be applied as possible natural insecticide agents and will provide a platform for structure-based design of stronger and selective insecticides with a lower risk to the environment and humans.es_CO
dc.description.isprojectnoes_CO
dc.description.projectid5507-543-31904es_CO
dc.description.projectnamePrograma: Bioprospección y desarrollo de ingredientes naturales para las industrias cosmética, farmacéutica y de productos de aseo con base en la biodiversidad colombianaes_CO
dc.description.sponsorshipDepartamento Administrativo de Ciencia, Tecnología e Innovación [CO] Colcienciases_CO
dc.formatpdfes_CO
dc.format.extent25 páginases_CO
dc.identifier.bibliographicCitationContiene 54 referencias bibliográficas. Véase documento adjuntoes_CO
dc.identifier.urihttp://repositorio.colciencias.gov.co/handle/11146/34206
dc.language.isoenges_CO
dc.relation.ispartofPrograma: Bioprospección y desarrollo de ingredientes naturales para las industrias cosmética, farmacéutica y de productos de aseo con base en la biodiversidad colombiana. La publicación completa está disponible en : <a href="http://repositorio.colciencias.gov.co/handle/11146/34163" target="blank">http://repositorio.colciencias.gov.co/handle/11146/34163</a>es_CO
dc.rightsinfo:eu-repo/semantics/embargoedAccesses_CO
dc.sourceJournal of Molecular Graphics and Modellinges_CO
dc.subject.keywordNatural compound
dc.subject.keywordAutoDock Vina
dc.subject.keywordAgonist
dc.subject.keywordInsecticide agents
dc.subject.lembBiología vegetales_CO
dc.subject.lembProductos químicoses_CO
dc.subject.lembProductos farmacéuticoses_CO
dc.subject.lembVectores -- Insectoses_CO
dc.subject.spinesAceites esencialeses_CO
dc.subject.spinesBioquímica vegetales_CO
dc.subject.spinesTecnología químicaes_CO
dc.subject.spinesCatalizadoreses_CO
dc.subject.spinesPrototipos industrialeses_CO
dc.titleEssential oil constituents as ecdysone receptor ligands of pest insects: in silico approach with autodock vinaes_CO
dc.typeOtroses_CO
dc.type.driverinfo:eu-repo/semantics/other.generacióndecontenidoses_CO
dc.type.hasversioninfo:eu-repo/semantics/draftes_CO
dspace.entity.typePublication

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