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Acoplamiento molecular: una herramienta computacional para el estudio de complejos quimioterapéuticos anticancerosos basados en paladio (II)

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dc.contributor.advisorLópez Ochoa, Jesús Manuelspa
dc.contributor.authorArrieta Galindo, José David
dc.date.accessioned2022-07-19T16:19:21Z
dc.date.available2022-07-19T16:19:21Z
dc.date.issued2020-07-18
dc.description.abstractEl acoplamiento molecular ha tomado gran relevancia en investigaciones farmacológicas de complejos metálicos con capacidad anticancerosa. Tal es el caso para los compuestos metálicos de paladio (II) que han demostrado tener características similares a las del cisplatino y, por ende, resultados prometedores en investigaciones contra el cáncer. De acuerdo con esto, en esta revisión se estudió la funcionalidad del acoplamiento molecular en el diseño de complejos de paladio (II) con actividades citotóxicas prometedoras. Pudiendo establecer ventajas al compararlos con resto de los complejos estudiados. También, se dieron a conocer las bases teóricas del acoplamiento molecular in silico. En el que analizamos algoritmos de búsqueda, funciones de puntuación, paquetes computacionales de cálculo, etc. Lo anterior implicó una búsqueda exhaustiva en la literatura científica de toda la información referente a esta herramienta computacional, encontrando estudios teóricos-experimentales de una amplia variedad de compuestos de paladio, donde un complejo dinuclear, mostro un comportamiento farmacológico sobresaliente, con mejores afinidades de unión frente a los demás, con datos de acoplamiento y experimentales que lo respaldan. Al final, se pudo concluir que la elección del ligando es de gran importancia, ya que, sus características intrínsecas, les confieren estabilidad a los complejos sintetizados, como en el caso del complejo trinuclear sintetizado por Karami y colaboradores.spa
dc.description.degreelevelPregradospa
dc.description.degreenameQuímico(a)spa
dc.description.modalityMonografíasspa
dc.description.tableofcontentsLISTA DE FIGURAS .......................................................................................................... 1spa
dc.description.tableofcontentsLISTA DE TABLAS ............................................................................................................ 2spa
dc.description.tableofcontentsRESUMEN ...................................................................................................................... 3spa
dc.description.tableofcontentsABSTRACT ...................................................................................................................... 4spa
dc.description.tableofcontentsINTRODUCCIÓN ............................................................................................................. 5spa
dc.description.tableofcontentsOBJETIVOS ..................................................................................................................... 7spa
dc.description.tableofcontentsCAPITULO I: ACOPLAMIENTO MOLECULAR ................................................................. 8spa
dc.description.tableofcontents1.1 Generalidades.................................................................................................................................. 8spa
dc.description.tableofcontents1.2 Definición ........................................................................................................................................ 8spa
dc.description.tableofcontents1.3 Tipos de Acoplamiento Molecular .................................................................................................... 9spa
dc.description.tableofcontents1.3.1 Acoplamiento rígido .................................................................................................................. 10spa
dc.description.tableofcontents1.3.2 Acoplamiento flexible ............................................................................................................... 11spa
dc.description.tableofcontents1.4 Algoritmos de Búsqueda. ............................................................................................................... 12spa
dc.description.tableofcontents1.4.1 Emparejamiento rápido de forma (SM) ..................................................................................... 13spa
dc.description.tableofcontents1.4.2 Construcción Incremental (IC) ................................................................................................... 13spa
dc.description.tableofcontents1.4.3 Simulación de Monte Carlo (MC)............................................................................................... 14spa
dc.description.tableofcontents1.4.4 algoritmo genético (GA) ............................................................................................................ 15spa
dc.description.tableofcontents1.5 Funciones de Puntuación ............................................................................................................... 15spa
dc.description.tableofcontents1.5.1 Funciones de puntuación basadas en la física ........................................................................... 17spa
dc.description.tableofcontents1.5.2 Funciones de puntuación empíricas .......................................................................................... 18spa
dc.description.tableofcontents1.5.3 Funciones de puntuación basadas en conocimientos. ............................................................... 18spa
dc.description.tableofcontents1.6 Software para Acoplamiento Molecular ......................................................................................... 19spa
dc.description.tableofcontents1.7 Limitaciones .................................................................................................................................. 21spa
dc.description.tableofcontentsCAPITULO II: COMPLEJOS METÁLICOS CON ACTIVIDAD ANTICANCEROSA ............... 23spa
dc.description.tableofcontents2.1 Generalidades................................................................................................................................ 23spa
dc.description.tableofcontents2.2 Complejos de Platino. .................................................................................................................... 23spa
dc.description.tableofcontents2.3 Complejos de Rutenio (II). .............................................................................................................. 28spa
dc.description.tableofcontents2.4 Complejo de Oro (III). ..................................................................................................................... 31spa
dc.description.tableofcontents2.4.1 Complejos N-C. ......................................................................................................................... 31spa
dc.description.tableofcontents2.5 Complejos de Cobre. ...................................................................................................................... 35spa
dc.description.tableofcontents2.5.1 Generalidades. .......................................................................................................................... 35spa
dc.description.tableofcontents2.5.2 Sistemas 𝛋-N, S de Tiosemicarbazonas (TSCs). ........................................................................ 36spa
dc.description.tableofcontents2.5.3 Sistemas 𝛋-N, O, S. ................................................................................................................. 37spa
dc.description.tableofcontents2.5.5 Complejos de cobre como inhibidores del proteosoma ............................................................. 39spa
dc.description.tableofcontentsCAPITULO III: ACOPLAMIENTO MOLECULAR DE COMPLEJOS DE PALADIO ............... 41spa
dc.description.tableofcontents3.1 Generalidades................................................................................................................................ 41spa
dc.description.tableofcontents3.2 Complejos de paladio con ligandos de nitrógeno (N) ...................................................................... 42spa
dc.description.tableofcontents3.3 Complejos de paladio con ligando de oxígeno (O) .......................................................................... 45spa
dc.description.tableofcontents3.4 Complejos de paladio di y trinucleares ........................................................................................... 47spa
dc.description.tableofcontentsCONCLUSIONES ............................................................................................................ 53spa
dc.description.tableofcontentsREFERENCIAS BIBLIOGRÁFICAS .................................................................................... 55spa
dc.format.mimetypeapplication/pdfspa
dc.identifier.urihttps://repositorio.unicordoba.edu.co/handle/ucordoba/6146
dc.language.isospaspa
dc.publisherUniversidad de Córdobaspa
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.publisher.placeMontería, Córdoba, Colombiaspa
dc.publisher.programQuímicaspa
dc.rightsCopyright Universidad de Córdoba, 2022spa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.rights.creativecommonsAtribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)spa
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/spa
dc.subject.keywordsMolecular dockingeng
dc.subject.keywordsScoring functionseng
dc.subject.keywordsSearch algorithmseng
dc.subject.keywordsPalladium (II) complexeseng
dc.subject.proposalAcoplamiento molecularspa
dc.subject.proposalFunciones de puntuaciónspa
dc.subject.proposalAlgoritmos de búsquedaspa
dc.subject.proposalComplejos de paladio (II).spa
dc.titleAcoplamiento molecular: una herramienta computacional para el estudio de complejos quimioterapéuticos anticancerosos basados en paladio (II)spa
dc.typeTrabajo de grado - Pregradospa
dc.type.coarhttp://purl.org/coar/resource_type/c_7a1fspa
dc.type.contentTextspa
dc.type.driverinfo:eu-repo/semantics/bachelorThesisspa
dc.type.redcolhttps://purl.org/redcol/resource_type/TP
dc.type.versioninfo:eu-repo/semantics/submittedVersionspa
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