Publication:
In silico search of protein targets for fullerenes

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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.creatorAcosta, Javier
dc.creatorMaldonado Rojas, Wilson
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.accessioned2019-04-02T14:53:06Z
dc.date.available2019-04-02T14:53:06Z
dc.date.embargoEndinfo:eu-repo/date/embargoEnd/2024-01-31es_CO
dc.date.issued2014
dc.description.abstractFullerenes are a group of nanomaterials with an extensive range of applications, but little is known about the effects on biochemical processes linked to these nanoparticles. For these reason, the innovative techniques of virtual screening and molecular docking were applied to search for target proteins and discuss the fullerene exposure effects on these proteins functions and behavior. PatchDock software was employed to calculate the theoretical affinity through the atomic contact energy (ACE) of C60 fullerene, C70 fullerene and their respective derivatives of propanedioic acid and 1,2 diphenylethanol docked to 118 proteins structures previously selected from the potential drug target database (PDTD). Glucocorticoid receptor and estrogen receptor alpha (PDB code: 1NHZ and 3ERT respectively) showed the most remarkable affinity value when docked with all optimized fullerene structures specially C70-Diphenyleathanol which achieved -50.43 kcal/mol and - 40.22 kcal/mol with each protein, values much higher than those achieved by the 1NHZ well known inhibitor antiprogestin mifepristone (RU486) (-15.75 kcal/mol) and 3ERT inhibitor 4-Hidroxitamoxifen (-13.76 kcal/mol). Whereas, these proteins have been related with hormonal function, eukaryotic gene expression and mental illnesses such as psychotic depression, bipolar disorder and schizophrenia a precedent for the possible treatment of these diseases using fullerene derivatives for protein inhibition is here establish. PatchDock ACE results for several fullerenes derivatives significantly correlated with reported median inhibitory concentrations (R2 = 0.6135, P<0.0125), supporting the computational reliability of the prediction made by our docking simulations.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.extent22 páginases_CO
dc.identifier.bibliographicCitationContiene 69 referencias bibliográficas. Véase documento adjuntoes_CO
dc.identifier.urihttp://repositorio.colciencias.gov.co/handle/11146/34221
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.subject.keywordFullerene
dc.subject.keywordTarget Proteins
dc.subject.keywordDocking
dc.subject.keywordPatchDock
dc.subject.keywordBiochemical interaction
dc.subject.keywordMental illness
dc.subject.lembBiología vegetales_CO
dc.subject.lembPlantas medicinaleses_CO
dc.subject.spinesAceites esencialeses_CO
dc.subject.spinesTecnología químicaes_CO
dc.subject.spinesBiología moleculares_CO
dc.subject.spinesBiotecnologíaes_CO
dc.titleIn silico search of protein targets for fullereneses_CO
dc.typeOtroses_CO
dc.type.driverinfo:eu-repo/semantics/other.generacióndecontenidoses_CO
dc.type.hasversioninfo:eu-repo/semantics/allowedVersiones_CO
dspace.entity.typePublication

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