Estudio computacional de ligandos quelantes de cobre coordinados por N, O y P con potencial aplicación en la enfermedad de Alzheimer
dc.contributor.advisor | Alí Torres, Jorge Isaac | |
dc.contributor.advisor | Flores Gaspar, Areli | |
dc.contributor.author | Puentes Díaz, Nicolás Daniel | |
dc.contributor.orcid | 0000-0002-4638-229X | spa |
dc.contributor.researchgroup | Química Cuántica y Computacional | spa |
dc.date.accessioned | 2023-06-01T16:11:49Z | |
dc.date.available | 2023-06-01T16:11:49Z | |
dc.date.issued | 2023 | |
dc.description | ilustraciones, graficas | spa |
dc.description.abstract | La Organización Mundial de la Salud estima que hay cerca de 50 millones de personas que padecen demencia en el mundo, casos de los cuales del 60% al 70% se trata de la enfermedad de Alzheimer (EA). Entre las características más importantes de su patología se encuentra la agregación de péptidos ß-amiloide (Aβ) a nivel cerebral, la desregulación de iones metálicos y el estrés oxidativo. Particularmente, ha sido demostrado que los complejos formados por el Aβ y el cobre extraneuronal son capaces de catalizar la producción de especies reactivas de oxígeno que pueden desencadenar la muerte neuronal. En este trabajo se estudió la potencial aplicación de 109 ligandos quelantes de cobre como posibles agentes multifuncionales en el marco de la EA, distribuidos en tres conjuntos de estructuras diversas: ligandos con átomos donadores de N, O y S, ligandos tipo pinza y ligandos tipo salen. La evaluación de su potencial farmacológico se realizó empleando herramientas bioinformáticas y de estructura electrónica siguiendo cuatro criterios clave: el cumplimiento de las reglas de cinco de Lipinski, la permeación de la barrera hematoencefálica, el potencial estándar de reducción y las afinidades por los iones de cobre. Como resultado se redujo el conjunto inicial de 109 candidatos identificando 8 ligandos como prometedores agentes antioxidantes y 8 ligandos como prometedores agentes redistribuidores en el marco de la EA. Adicionalmente, se propone un mecanismo multifuncional novedoso denominado mecanismo supresor para el cual se identificaron 3 candidatos prometedores. De esta forma, se proponen en total 19 moléculas para dar el paso a una caracterización farmacológica en el marco de la EA de manera experimental. (Texto tomado de la fuente) | spa |
dc.description.abstract | The World Health Organization estimates that about 50 million people suffer from dementia worldwide, cases of which 60% to 70% are due to Alzheimer’s disease (AD). Among the most important characteristics of its pathology are the β-amyloid peptide (Aβ) aggregation in the brain, the metallic ion dysregulation, and oxidative stress. In particular, it has been shown that the complexes formed by Aβ and extraneuronal copper are capable of catalyzing the production of reactive oxygen species that can lead to neuronal death. In this work, the potential application of 109 copper chelating ligands as multifunctional agents in the framework of AD was studied, distributed in three sets of diverse structures: ligands with N, O and S donor atoms, pincer-type ligands, and salen-type ligands. Its pharmacological potential evaluation was carried out using bioinformatic and electronic structure tools following four key criteria: compliance with Lipinski’s rules of five, blood-brain barrier permeation, standard reduction potential, and affinities towards copper ions. As a result, the initial set of 109 candidates was narrowed down, identifying 8 ligands as promising antioxidant agents and 8 ligands as promising distributor agents in AD’s framework. Additionally, a novel multifunctional mechanism called suppressor mechanism is proposed for which 3 promising candidates were identified. In this way, a total of 19 molecules are proposed to initiate their experimental pharmacological characterization in AD’s framework. | eng |
dc.description.degreelevel | Maestría | spa |
dc.format.extent | xii, 163 páginas | spa |
dc.format.mimetype | application/pdf | spa |
dc.identifier.instname | Universidad Nacional de Colombia | spa |
dc.identifier.reponame | Repositorio Institucional Universidad Nacional de Colombia | spa |
dc.identifier.repourl | https://repositorio.unal.edu.co/ | spa |
dc.identifier.uri | https://repositorio.unal.edu.co/handle/unal/83945 | |
dc.language.iso | spa | spa |
dc.publisher | Universidad Nacional de Colombia | spa |
dc.publisher.branch | Universidad Nacional de Colombia - Sede Bogotá | spa |
dc.publisher.faculty | Facultad de Ciencias | spa |
dc.publisher.place | Bogotá, Colombia | spa |
dc.publisher.program | Bogotá - Ciencias - Maestría en Ciencias - Química | spa |
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dc.relation.references | Kelly, C. P.; Cramer, C. J. y Truhlar, D. G. The Journal of Physical Chemistry B 2006, 110, 16066-16081 | spa |
dc.relation.references | Abraham, M. H.; Takács-Novák, K. y Mitchell, R. C. Journal of Pharmaceutical Sciences 1997, 86, 310-315 | spa |
dc.relation.references | Xiao, Z. y Wedd, A. G. Natural Product Reports 2010, 27, 768 | spa |
dc.relation.references | Schaumburg, H. y Herskovitz, S. Neurology 2008, 71, 622-623 | spa |
dc.relation.references | Himes, R. A.; Park, G. Y.; Barry, A. N.; Blackburn, N. J. y Karlin, K. D. Journal of the American Chemical Society 2007, 129, 5352-5353 | spa |
dc.relation.references | Sanyal, I.; Strange, R. W.; Blackburn, N. J. y Karlin, K. D. Journal of the American Chemical Society 1991, 113, 4692-4693 | spa |
dc.rights.accessrights | info:eu-repo/semantics/openAccess | spa |
dc.rights.license | Atribución-NoComercial-SinDerivadas 4.0 Internacional | spa |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | spa |
dc.subject.proposal | Enfermedad de Alzheimer | spa |
dc.subject.proposal | Iones de cobre | spa |
dc.subject.proposal | Estrés oxidativo | spa |
dc.subject.proposal | Agentes multifuncionales | spa |
dc.subject.proposal | Teoría del funcional de la densidad | spa |
dc.subject.proposal | Alzheimer’s disease | eng |
dc.subject.proposal | Copper ions | eng |
dc.subject.proposal | Oxidative stress | eng |
dc.subject.proposal | Multifunctional agents | eng |
dc.subject.proposal | Density functional theory | eng |
dc.subject.wikidata | chelation | eng |
dc.subject.wikidata | Agente quelante | spa |
dc.title | Estudio computacional de ligandos quelantes de cobre coordinados por N, O y P con potencial aplicación en la enfermedad de Alzheimer | spa |
dc.title.translated | Computational study of copper chelating ligands coordinated by N, O and P with potential application in Alzheimer’s disease | eng |
dc.type | Trabajo de grado - Maestría | spa |
dc.type.coar | http://purl.org/coar/resource_type/c_bdcc | spa |
dc.type.coarversion | http://purl.org/coar/version/c_ab4af688f83e57aa | spa |
dc.type.content | Text | spa |
dc.type.driver | info:eu-repo/semantics/masterThesis | spa |
dc.type.redcol | http://purl.org/redcol/resource_type/TM | spa |
dc.type.version | info:eu-repo/semantics/acceptedVersion | spa |
dcterms.audience.professionaldevelopment | Investigadores | spa |
oaire.accessrights | http://purl.org/coar/access_right/c_abf2 | spa |
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