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In silico search of protein targets for fullerenes

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dc.coverage.spatial Colombia es_CO
dc.creator Acosta, Javier
dc.creator Maldonado Rojas, Wilson
dc.creator Olivero Vebel, Jesús 2019-04-02T14:53:06Z 2019-04-02T14:53:06Z 2014
dc.description.abstract Fullerenes 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. en_CO
dc.description.sponsorship Departamento Administrativo de Ciencia, Tecnología e Innovación [CO] Colciencias es_CO
dc.format pdf es_CO
dc.format.extent 22 páginas es_CO
dc.language.iso eng es_CO
dc.relation.ispartof Programa: 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="" target="blank"></a> es_CO
dc.rights info:eu-repo/semantics/embargoedAccess es_CO
dc.title In silico search of protein targets for fullerenes en_CO
dc.type info:eu-repo/semantics/other.generacióndecontenidos es_CO info:eu-repo/date/embargoEnd/2024-01-31 es_CO
dc.type.hasversion info:eu-repo/semantics/allowedVersion es_CO
dc.description.projectid 5507-543-31904 es_CO 2018-01
col.programa.colciencias Programas de CT+I Ejecutados por Redes de Conocimiento es_CO
col.comunidadvinculada Comunidad científica colombiana es_CO
dc.creator.corporativo Bio-Red-CO-CENIVAM es_CO
dc.creator.corporativo Universidad de Cartagena, Unicartagena es_CO
dc.audience Investigadores es_CO
dc.description.projectname Programa: Bioprospección y desarrollo de ingredientes naturales para las industrias cosmética, farmacéutica y de productos de aseo con base en la biodiversidad colombiana es_CO
dc.description.isproject no es_CO
dc.creator.mail es_CO
dc.identifier.bibliographicCitation Contiene 69 referencias bibliográficas. Véase documento adjunto es_CO
dc.subject.lemb Biología vegetal es_CO
dc.subject.lemb Plantas medicinales es_CO
dc.subject.keyword Fullerene
dc.subject.keyword Target Proteins
dc.subject.keyword Docking
dc.subject.keyword PatchDock
dc.subject.keyword Biochemical interaction
dc.subject.keyword Mental illness
dc.subject.spines Aceites esenciales es_CO
dc.subject.spines Tecnología química es_CO
dc.subject.spines Biología molecular es_CO
dc.subject.spines Biotecnología es_CO
col.contrato 0572-2012 es_CO
col.tipo.esp Generación de contenidos impresos, radiales, audiovisuales, multimedia, virtuales y Creative Commons es_CO

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