Estudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasa
Son varias las especies radicales involucradas en el estrés oxidativo, un fenómeno que se ha relacionado con varias enfermedades que representan un gran riesgo a la salud como el cáncer, diabetes, enfermedades neurodegenerativas, entre otras. Una de ellas es el anión superóxido, que se produce conti...
- Autores:
-
Montoya Moreno, Nicolas
- Tipo de recurso:
- Fecha de publicación:
- 2023
- Institución:
- Universidad Nacional de Colombia
- Repositorio:
- Universidad Nacional de Colombia
- Idioma:
- spa
- OAI Identifier:
- oai:repositorio.unal.edu.co:unal/86253
- Palabra clave:
- 540 - Química y ciencias afines
540 - Química y ciencias afines::547 - Química orgánica
Radicales (Química)
Enzimas de cobre
Densidad electrónica
superóxido dismutasa
mimetizadores SOD
radical superóxido
estrés oxidativo
antioxidante
estrategias computacionales
análisis topológicos
superoxide dismutase
SOD mimics
superoxide radical
oxidative stress
antioxidant
computational strategies
topological analysis
Superóxido dismutasa
Catalasa
- Rights
- openAccess
- License
- Atribución-NoComercial-SinDerivadas 4.0 Internacional
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Estudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasa |
| dc.title.translated.eng.fl_str_mv |
Computational study of the reactivity of copper complexes as superoxide dismutase and catalase enzyme mimics |
| title |
Estudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasa |
| spellingShingle |
Estudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasa 540 - Química y ciencias afines 540 - Química y ciencias afines::547 - Química orgánica Radicales (Química) Enzimas de cobre Densidad electrónica superóxido dismutasa mimetizadores SOD radical superóxido estrés oxidativo antioxidante estrategias computacionales análisis topológicos superoxide dismutase SOD mimics superoxide radical oxidative stress antioxidant computational strategies topological analysis Superóxido dismutasa Catalasa |
| title_short |
Estudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasa |
| title_full |
Estudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasa |
| title_fullStr |
Estudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasa |
| title_full_unstemmed |
Estudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasa |
| title_sort |
Estudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasa |
| dc.creator.fl_str_mv |
Montoya Moreno, Nicolas |
| dc.contributor.advisor.none.fl_str_mv |
Alí Torres, Jorge Isaac |
| dc.contributor.author.none.fl_str_mv |
Montoya Moreno, Nicolas |
| dc.contributor.researchgroup.spa.fl_str_mv |
Química Cuántica y Computacional |
| dc.subject.ddc.spa.fl_str_mv |
540 - Química y ciencias afines 540 - Química y ciencias afines::547 - Química orgánica |
| topic |
540 - Química y ciencias afines 540 - Química y ciencias afines::547 - Química orgánica Radicales (Química) Enzimas de cobre Densidad electrónica superóxido dismutasa mimetizadores SOD radical superóxido estrés oxidativo antioxidante estrategias computacionales análisis topológicos superoxide dismutase SOD mimics superoxide radical oxidative stress antioxidant computational strategies topological analysis Superóxido dismutasa Catalasa |
| dc.subject.lemb.none.fl_str_mv |
Radicales (Química) Enzimas de cobre Densidad electrónica |
| dc.subject.proposal.spa.fl_str_mv |
superóxido dismutasa mimetizadores SOD radical superóxido estrés oxidativo antioxidante estrategias computacionales análisis topológicos |
| dc.subject.proposal.eng.fl_str_mv |
superoxide dismutase SOD mimics superoxide radical oxidative stress antioxidant computational strategies topological analysis |
| dc.subject.wikidata.none.fl_str_mv |
Superóxido dismutasa Catalasa |
| description |
Son varias las especies radicales involucradas en el estrés oxidativo, un fenómeno que se ha relacionado con varias enfermedades que representan un gran riesgo a la salud como el cáncer, diabetes, enfermedades neurodegenerativas, entre otras. Una de ellas es el anión superóxido, que se produce continuamente en procesos metabólicos normales de las células y puede llegar a ocasionar reacciones en cadena, formando otras especies reactivas. Por lo tanto, se ha generado interés en encontrar moléculas que sean capaces de imitar la actividad antioxidante de enzimas como la superóxido dismutasa y catalasa, combinando esfuerzos y estrategias computacionales y experimentales. En este estudio se evaluaron mecanismos de reacción para 9 complejos de cobre como posibles mimetizadores de la enzima superóxido dismutasa (SOD) la enzima catalasa (CAT) mediante el cálculo de las energías libres de reacción para los mecanismos plausibles de la dismutación del anión radical superóxido y descomposición del peróxido de hidrógeno, usando la teoría del funcional de densidad con los funcionales M06-2X y modelo de solvatación implícita SMD. Posteriormente se realizó un análisis topológico de la distribución de la densidad electrónica siguiendo la teoría de átomos en moléculas o AIM, evaluando para los reactivos y productos parámetros electrónicos en los enlaces de coordinación en el mecanismo de la SOD. Como conclusión se encontró que los complejos estudiados mimetizarían a la SOD y la CAT mediante los mecanismos propuestos, además el análisis topológico demostró que los mecanismos favorables son aquellos en donde el cobre (II) y el superóxido presentan una interacción atractiva y parcialmente covalente que cambia en los productos a una interacción de carácter de capa cerrada, junto a un aumento ligero de la elipticidad. (Tomado de la fuente) |
| publishDate |
2023 |
| dc.date.issued.none.fl_str_mv |
2023 |
| dc.date.accessioned.none.fl_str_mv |
2024-06-18T13:48:23Z |
| dc.date.available.none.fl_str_mv |
2024-06-18T13:48:23Z |
| dc.type.spa.fl_str_mv |
Trabajo de grado - Maestría |
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info:eu-repo/semantics/masterThesis |
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info:eu-repo/semantics/acceptedVersion |
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http://purl.org/redcol/resource_type/TM |
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acceptedVersion |
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https://repositorio.unal.edu.co/handle/unal/86253 |
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Universidad Nacional de Colombia |
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Repositorio Institucional Universidad Nacional de Colombia |
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https://repositorio.unal.edu.co/ |
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https://repositorio.unal.edu.co/handle/unal/86253 https://repositorio.unal.edu.co/ |
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Universidad Nacional de Colombia Repositorio Institucional Universidad Nacional de Colombia |
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spa |
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LaReferencia |
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Atribución-NoComercial-SinDerivadas 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Alí Torres, Jorge Isaac5ad92e519d0adeb5c7ce64cdd274cafaMontoya Moreno, Nicolas25b128763a9fb18c0f18e4df35af89feQuímica Cuántica y Computacional2024-06-18T13:48:23Z2024-06-18T13:48:23Z2023https://repositorio.unal.edu.co/handle/unal/86253Universidad Nacional de ColombiaRepositorio Institucional Universidad Nacional de Colombiahttps://repositorio.unal.edu.co/Son varias las especies radicales involucradas en el estrés oxidativo, un fenómeno que se ha relacionado con varias enfermedades que representan un gran riesgo a la salud como el cáncer, diabetes, enfermedades neurodegenerativas, entre otras. Una de ellas es el anión superóxido, que se produce continuamente en procesos metabólicos normales de las células y puede llegar a ocasionar reacciones en cadena, formando otras especies reactivas. Por lo tanto, se ha generado interés en encontrar moléculas que sean capaces de imitar la actividad antioxidante de enzimas como la superóxido dismutasa y catalasa, combinando esfuerzos y estrategias computacionales y experimentales. En este estudio se evaluaron mecanismos de reacción para 9 complejos de cobre como posibles mimetizadores de la enzima superóxido dismutasa (SOD) la enzima catalasa (CAT) mediante el cálculo de las energías libres de reacción para los mecanismos plausibles de la dismutación del anión radical superóxido y descomposición del peróxido de hidrógeno, usando la teoría del funcional de densidad con los funcionales M06-2X y modelo de solvatación implícita SMD. Posteriormente se realizó un análisis topológico de la distribución de la densidad electrónica siguiendo la teoría de átomos en moléculas o AIM, evaluando para los reactivos y productos parámetros electrónicos en los enlaces de coordinación en el mecanismo de la SOD. Como conclusión se encontró que los complejos estudiados mimetizarían a la SOD y la CAT mediante los mecanismos propuestos, además el análisis topológico demostró que los mecanismos favorables son aquellos en donde el cobre (II) y el superóxido presentan una interacción atractiva y parcialmente covalente que cambia en los productos a una interacción de carácter de capa cerrada, junto a un aumento ligero de la elipticidad. (Tomado de la fuente)There are several radical species involved in oxidative stress, a phenomenon that has been related to several diseases that represent a great risk to health such as cancer, diabetes, neurodegenerative diseases, among others; one of them is the superoxide radical anion, which is produced continuously in normal metabolic processes of cells and can cause chain reactions, forming other reactive species. Therefore, interest has been generated in finding molecules that can mimic the antioxidant activity of the superoxide dismutase and catalase enzymes, combining computational and experimental efforts and strategies. In this study, reaction mechanisms for 9 copper complexes were evaluated as possible mimics of the superoxide dismutase (SOD) and catalase (CAT) enzymes by calculating the reaction free energies for the plausible mechanisms of the dismutation of the superoxide radical anion and decomposition of hydrogen peroxide, using the density functional theory with the M06-2X functional and the SMD solvation model. Subsequently, a topological analysis of the electronic density distribution was carried out following the theory of atoms in molecules or AIM, evaluating electronic parameters in the coordination bonds for the reactants and products in the SOD mechanism. In conclusion, it was found that the complexes studied would mimic SOD and CAT through the proposed mechanisms. In addition the topological analysis discovered that the favorable mechanisms are those in which copper (II) and superoxide present an attractive and partially covalent interaction that changes in the products. to a closed shell character interaction, along with a slight increase in ellipticity.MaestríaMagíster en Ciencias - Química69 páginasapplication/pdfspaUniversidad Nacional de ColombiaBogotá - Ciencias - Maestría en Ciencias - QuímicaFacultad de CienciasBogotá, ColombiaUniversidad Nacional de Colombia - Sede Bogotá540 - Química y ciencias afines540 - Química y ciencias afines::547 - Química orgánicaRadicales (Química)Enzimas de cobreDensidad electrónicasuperóxido dismutasamimetizadores SODradical superóxidoestrés oxidativoantioxidanteestrategias computacionalesanálisis topológicossuperoxide dismutaseSOD mimicssuperoxide radicaloxidative stressantioxidantcomputational strategiestopological analysisSuperóxido dismutasaCatalasaEstudio computacional de la reactividad de complejos de cobre como mimetizadores de las enzimas catalasa y superóxido dismutasaComputational study of the reactivity of copper complexes as superoxide dismutase and catalase enzyme mimicsTrabajo de grado - Maestríainfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/acceptedVersionTexthttp://purl.org/redcol/resource_type/TMLaReferenciaM. 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Emamian, “Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory,” J Comput Chem, vol. 40, no. 32, pp. 2868–2881, Dec. 2019, doi: 10.1002/jcc.26068EstudiantesInvestigadoresLICENSElicense.txtlicense.txttext/plain; charset=utf-85879https://repositorio.unal.edu.co/bitstream/unal/86253/1/license.txteb34b1cf90b7e1103fc9dfd26be24b4aMD51ORIGINAL1026592790.2024.pdf1026592790.2024.pdfTesis de Maestría en Ciencias - Químicaapplication/pdf11844387https://repositorio.unal.edu.co/bitstream/unal/86253/2/1026592790.2024.pdf8291ebc86a2739940ae0dd5c9e1611e8MD52THUMBNAIL1026592790.2024.pdf.jpg1026592790.2024.pdf.jpgGenerated Thumbnailimage/jpeg5598https://repositorio.unal.edu.co/bitstream/unal/86253/3/1026592790.2024.pdf.jpg5a31285bfcaa85fcbcddc5f765caaf96MD53unal/86253oai:repositorio.unal.edu.co:unal/862532024-08-25 23:11:39.462Repositorio Institucional 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