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dc.contributor.advisorOrtíz Verano, Ismael, dir.spa
dc.contributor.authorValencia Rodríguez, Catherinespa
dc.date.accessioned2018-09-05T19:39:43Zspa
dc.date.available2018-09-05T19:39:43Zspa
dc.date.issued2018spa
dc.identifier.urihttps://repository.udca.edu.co/handle/11158/984spa
dc.description61 páginas : gráficasspa
dc.description.abstractX-Linked Inhibitor of Apoptosis Protein (XIAP) acts as a cellular apoptosis inhibitor due to its high selectivity to caspase 9. This caspase activates caspases 3 and 7 in an autocatalytic way to produce cellular death. Alanine-Valine-Proline-Isoleucine (AVPI) join XIAPBaculovirus Inhibitor of apoptosis (BIR3) protein Repeat to inhibit selectivity to caspase 9. Recent studies evidence embelin as a powerful XIAP inhibitor. Embelin is a target in the study of low molecular mass ligands extracted from natural products, which has been used in traditional medicine. Embelin also is used as a reference compound in anti-cancer pharmaceutical products design. In this work, ligands extracted from Pipper gibbilimbum and Anarcadium occidentale were studied using molecular docking, with the autodock4.2 software package. The a nity between all the studied ligands and the BIR3 domain's active site BIR3 in XIAP was found. Also, was found that interactions in studied complexes have coincidence between 90 and 100% with interactions embelin-XIAP-BIR3. Using binding free energy and inhibition constants, better ligand-receptor complexes were predicted.eng
dc.description.abstractInhibidor-X de la apoptosis (XIAP) actúa como inhibidor de apoptosis celular por su alta selectividad con la caspasa 9, la cual activa de forma autocatalítica las caspasas 3 y 7 para producir muerte celular. Alanina-Valina-Prolina-Isoleucina (AVPI) se une a XIAP-Dominios repetidos IAP de baculovirus (BIR3) inhibiendo su selectividad dirigida a la caspasa 9. Estudios recientes demostraron la actividad del compuesto embelina como potente inhibidor de XIAP, convirtiéndose en un blanco de estudio los ligantes de bajo peso molecular extraídos de compuestos naturales utilizados en medicina tradicional, hacia el diseño de fármacos para el tratamiento de cáncer. En el presente trabajo se estudiaron ligantes extraídos de las plantas Piper gibbilimbum y Anarcadium occidentale, a través del acoplamiento molecular utilizando el programa autodock4.2. Se encontró afinidad de todos los ligantes con el sitio activo del dominio BIR3 de XIAP. Igualmente se determinó que los complejos encontrados tienen entre el 90% y el 100% de las interacciones en relación con embelina. En el estudio se predijo el orden de los mejores complejos ligante-receptor por medio de una evaluación de la energía libre de enlace y la constante de inhibición calculadas computacionalmente.spa
dc.format.mimetypeapplication/pdfspa
dc.language.isospaspa
dc.rightsDerechos Reservados - Universidad de Ciencias Aplicadas y Ambientalesspa
dc.rights.urihttps://creativecommons.org/licenses/by-nc-sa/4.0/spa
dc.titleEstudio computacional del acoplamiento molecular de XIAP-BIR3 con ligantes de núcleo estructural alquílfenolspa
dc.typeTrabajo de grado - Pregradospa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.subject.lembDinámica molecular -- Investigacionesspa
dc.subject.lembAlquilfenol -- Investigacionesspa
dc.subject.lembQuímicaspa
dc.description.notesIncluye bibliografíaspa
dc.identifier.localQI020 V14e 2018spa
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dc.rights.creativecommonsAtribución-NoComercial-CompartirIgual 4.0 Internacional (CC BY-NC-SA 4.0)spa
dc.subject.proposalXIAPspa
dc.subject.proposalDominio BIR3spa
dc.subject.proposalApoptosis celularspa
dc.subject.proposalCáncerspa
dc.subject.proposalDIFACspa
dc.subject.proposalAcoplamiento molecularspa
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dc.type.driverinfo:eu-repo/semantics/bachelorThesisspa
dc.type.versioninfo:eu-repo/semantics/publishedVersionspa
dc.description.degreelevelPregradospa
dc.description.degreenameQuímico(a)spa
dc.publisher.facultyFacultad de Cienciasspa
dc.publisher.programQuímicaspa
dc.type.contentTextspa
dc.type.redcolhttp://purl.org/redcol/resource_type/TPspa
oaire.accessrightshttp://purl.org/coar/access_right/c_abf2spa
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85spa
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