Identificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)

ilustracionas, diagramas, fotografías, tablas

Autores:
Olarte Avellaneda, Sergio
Tipo de recurso:
Fecha de publicación:
2022
Institución:
Universidad Nacional de Colombia
Repositorio:
Universidad Nacional de Colombia
Idioma:
spa
OAI Identifier:
oai:repositorio.unal.edu.co:unal/82006
Acceso en línea:
https://repositorio.unal.edu.co/handle/unal/82006
https://repositorio.unal.edu.co/
Palabra clave:
610 - Medicina y salud::615 - Farmacología y terapéutica
Química Farmacéutica
Mucopolisacaridosis
Enfermedades por Almacenamiento Lisosomal
Chemistry, Pharmaceutical
Mucopolysaccharidoses
Lysosomal Storage Diseases
MPS IVA
GALNS
Queratán sulfato
Chaperonas farmacológicas
Acoplamiento molecular computacional
Dinámica molecular
Tamizaje virtual
MPS IVA
GALNS
Keratan sulfate
Pharmacological chaperones
Computational molecular docking
Molecular dynamic
Virtual screening
Rights
openAccess
License
Atribución-NoComercial 4.0 Internacional
id UNACIONAL2_af16396cc19c1465eac9c74a497baccf
oai_identifier_str oai:repositorio.unal.edu.co:unal/82006
network_acronym_str UNACIONAL2
network_name_str Universidad Nacional de Colombia
repository_id_str
dc.title.spa.fl_str_mv Identificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)
dc.title.translated.eng.fl_str_mv Identification of small molecules with potential use as pharmacological chaperones for the human N-acetylgalactosamine-6-sulfate sulfatase (GALNS) enzyme
title Identificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)
spellingShingle Identificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)
610 - Medicina y salud::615 - Farmacología y terapéutica
Química Farmacéutica
Mucopolisacaridosis
Enfermedades por Almacenamiento Lisosomal
Chemistry, Pharmaceutical
Mucopolysaccharidoses
Lysosomal Storage Diseases
MPS IVA
GALNS
Queratán sulfato
Chaperonas farmacológicas
Acoplamiento molecular computacional
Dinámica molecular
Tamizaje virtual
MPS IVA
GALNS
Keratan sulfate
Pharmacological chaperones
Computational molecular docking
Molecular dynamic
Virtual screening
title_short Identificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)
title_full Identificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)
title_fullStr Identificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)
title_full_unstemmed Identificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)
title_sort Identificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)
dc.creator.fl_str_mv Olarte Avellaneda, Sergio
dc.contributor.advisor.none.fl_str_mv Alméciga Díaz, Carlos Javier
Salazar Pulido, Luz Mary
dc.contributor.author.none.fl_str_mv Olarte Avellaneda, Sergio
dc.contributor.researchgroup.spa.fl_str_mv Instituto de Errores Innatos del Metabolismo
dc.subject.ddc.spa.fl_str_mv 610 - Medicina y salud::615 - Farmacología y terapéutica
topic 610 - Medicina y salud::615 - Farmacología y terapéutica
Química Farmacéutica
Mucopolisacaridosis
Enfermedades por Almacenamiento Lisosomal
Chemistry, Pharmaceutical
Mucopolysaccharidoses
Lysosomal Storage Diseases
MPS IVA
GALNS
Queratán sulfato
Chaperonas farmacológicas
Acoplamiento molecular computacional
Dinámica molecular
Tamizaje virtual
MPS IVA
GALNS
Keratan sulfate
Pharmacological chaperones
Computational molecular docking
Molecular dynamic
Virtual screening
dc.subject.decs.spa.fl_str_mv Química Farmacéutica
Mucopolisacaridosis
Enfermedades por Almacenamiento Lisosomal
dc.subject.decs.eng.fl_str_mv Chemistry, Pharmaceutical
Mucopolysaccharidoses
Lysosomal Storage Diseases
dc.subject.proposal.spa.fl_str_mv MPS IVA
GALNS
Queratán sulfato
Chaperonas farmacológicas
Acoplamiento molecular computacional
Dinámica molecular
Tamizaje virtual
dc.subject.proposal.eng.fl_str_mv MPS IVA
GALNS
Keratan sulfate
Pharmacological chaperones
Computational molecular docking
Molecular dynamic
Virtual screening
description ilustracionas, diagramas, fotografías, tablas
publishDate 2022
dc.date.accessioned.none.fl_str_mv 2022-08-23T12:54:41Z
dc.date.available.none.fl_str_mv 2022-08-23T12:54:41Z
dc.date.issued.none.fl_str_mv 2022-08-21
dc.type.spa.fl_str_mv Trabajo de grado - Maestría
dc.type.driver.spa.fl_str_mv info:eu-repo/semantics/masterThesis
dc.type.version.spa.fl_str_mv info:eu-repo/semantics/acceptedVersion
dc.type.content.spa.fl_str_mv Text
dc.type.redcol.spa.fl_str_mv http://purl.org/redcol/resource_type/TM
status_str acceptedVersion
dc.identifier.uri.none.fl_str_mv https://repositorio.unal.edu.co/handle/unal/82006
dc.identifier.instname.spa.fl_str_mv Universidad Nacional de Colombia
dc.identifier.reponame.spa.fl_str_mv Repositorio Institucional Universidad Nacional de Colombia
dc.identifier.repourl.spa.fl_str_mv https://repositorio.unal.edu.co/
url https://repositorio.unal.edu.co/handle/unal/82006
https://repositorio.unal.edu.co/
identifier_str_mv Universidad Nacional de Colombia
Repositorio Institucional Universidad Nacional de Colombia
dc.language.iso.spa.fl_str_mv spa
language spa
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dc.publisher.spa.fl_str_mv Universidad Nacional de Colombia
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dc.publisher.faculty.spa.fl_str_mv Facultad de Ciencias
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dc.publisher.branch.spa.fl_str_mv Universidad Nacional de Colombia - Sede Bogotá
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spelling Atribución-NoComercial 4.0 InternacionalDerechos reservados al autor, 2022http://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Alméciga Díaz, Carlos Javierf216e99095b90ef187096384aba97461Salazar Pulido, Luz Maryada99096b2301478657e273ff0ee9557Olarte Avellaneda, Sergio556f974719a11262fb1479480a67beaaInstituto de Errores Innatos del Metabolismo2022-08-23T12:54:41Z2022-08-23T12:54:41Z2022-08-21https://repositorio.unal.edu.co/handle/unal/82006Universidad Nacional de ColombiaRepositorio Institucional Universidad Nacional de Colombiahttps://repositorio.unal.edu.co/ilustracionas, diagramas, fotografías, tablasLa mucopolisacaridosis IV A (MPS IVA) es una enfermedad autosómica recesiva causada por la deficiencia de la enzima N-acetilgalactosamina-6-sulfato sulfatasa (GALNS). La mayoría de mutaciones que afectan a esta enzima son de sentido errado, afectando su plegamiento y tráfico intracelular. En este sentido, se ha propuesto el uso de chaperonas farmacológicas (CFs) como una alternativa de tratamiento. Las CFs tienen la capacidad de mejorar el plegamiento, evitar la degradación y favorecer el tráfico intracelular de la proteína mutada, recuperando su función biológica. Aunque estas moléculas han sido evaluadas en otras enfermedades de depósito lisosomal, su estudio en la MPS IVA se encuentra en etapas iniciales. Con el objetivo de identificar nuevas moléculas que puedan ser empleadas como CFs, en este estudio se realizó inicialmente un análisis computacional de las interacciones de la enzima GALNS humana con sustratos naturales y artificiales. Todos los sustratos naturales se localizaron al fondo de la cavidad activa con el grupo sulfato interactuando con el residuo catalítico (formilglicina, FGly) y cercanos al calcio. Queratán sulfato (QS) fue el sustrato con el valor más bajo de energía de afinidad en comparación con los otros sustratos evaluados. Posteriormente, con base en esta información se realizó un estudio de reutilización de fármacos a través de un tamizaje virtual. Mediante este protocolo fue posible predecir moléculas con la capacidad de interactuar con la cavidad activa de GALNS y con afinidades mayores que las predichas para el sustrato natural QS. Las simulaciones predijeron que estos compuestos interactúan con aminoácidos claves como Leu78, Tyr108, Ile294, Gln311 y Ser521, los cuales participan en la interacción con los sustratos naturales de la enzima. Entre los compuestos identificados se encontraron bromocriptina, devazepida, tadalafilo y telmisartán. Las simulaciones de dinámica molecular sugieren que la posición de los compuestos fue estable durante el tiempo evaluado. En conclusión, la evaluación in-silico ha permitido identificar nuevos candidatos, expandiendo el estudio y búsqueda de CFs como una terapia alternativa para la MPS IVA.Mucopolysaccharidosis type IV A (MPS IVA) is an autosomal recessive disorder caused by a deficiency of the lysosomal enzyme N-acetylgalactosamine-6-sulfate sulfatase (GALNS). Most of the mutations that affect this enzyme are missense, affecting the folding and intracellular traffic. In this sense, it has been proposed the use of small molecules, called pharmacological chaperones (PCs), as an alternative treatment. PCs have the capacity to promote the correct folding, prevent degradation, and favor the correct intracellular trafficking of the mutated protein, recovering the biological function of the enzyme. Although these molecules have been evaluated in other lysosomal storage disorders, their assessment in MPS IVA is on the early stages. To identify new molecules that can be used as PCs, in this study a computational analysis of the interactions of the human GALNS enzyme with natural and artificial substrates was initially carried out. All-natural substrates were placed at the bottom of the active cavity with the sulfate group interacting with the catalytic residue (formylglycine, FGly) and close to calcium. Keratan sulfate (QS) was the substrate with the lowest value of affinity energy compared to the other evaluated substrates. Subsequently, based on this information, a drug repurposing study was carried out through a virtual screening. Using this protocol, it was possible to predict molecules with the ability to interact with the active cavity of GALNS and with affinities greater than those predicted for the natural substrate QS. The simulations predicted that these compounds interact with key amino acids such as Leu78, Tyr108, Ile294, Gln311 and Ser521, which participate in the interaction with the natural substrates of the enzyme. Bromocriptine, devazepide, tadalafil, and telmisartan were among the identified compounds. Molecular dynamics simulations suggest that the position of the compounds was stable during the evaluated time. In conclusion, in-silico assessment may allow the prediction of novel candidates expanding the study and search of PCs as alternative therapy for MPS IVA.MaestríaMagíster en Ciencias - FarmacologíaExpresión de proteínas recombinantes como modelos de Terapia de Reemplazo Enzimático125 páginasapplication/pdfspaUniversidad Nacional de ColombiaBogotá - Ciencias - Maestría en Ciencias - FarmacologíaDepartamento de FarmaciaFacultad de CienciasBogotá, ColombiaUniversidad Nacional de Colombia - Sede Bogotá610 - Medicina y salud::615 - Farmacología y terapéuticaQuímica FarmacéuticaMucopolisacaridosisEnfermedades por Almacenamiento LisosomalChemistry, PharmaceuticalMucopolysaccharidosesLysosomal Storage DiseasesMPS IVAGALNSQueratán sulfatoChaperonas farmacológicasAcoplamiento molecular computacionalDinámica molecularTamizaje virtualMPS IVAGALNSKeratan sulfatePharmacological chaperonesComputational molecular dockingMolecular dynamicVirtual screeningIdentificación de moléculas pequeñas con potencial uso como chaperonas farmacológicas para la enzima humana N-acetilgalactosamina-6-sulfato sulfatasa (GALNS)Identification of small molecules with potential use as pharmacological chaperones for the human N-acetylgalactosamine-6-sulfate sulfatase (GALNS) enzymeTrabajo de grado - Maestríainfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/acceptedVersionTexthttp://purl.org/redcol/resource_type/TMTomatsu S, Montano AM, Oikawa H, Smith M, Barrera L, Chinen Y, et al. 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Tesis de grado Universidad Austral de Chile 2016EstudiantesInvestigadoresMaestrosPúblico generalORIGINALSergio_Olarte.2022.pdfSergio_Olarte.2022.pdfTesis de Maestría en Ciencias - Farmacologíaapplication/pdf4375014https://repositorio.unal.edu.co/bitstream/unal/82006/3/Sergio_Olarte.2022.pdf8a7c104e9ae695a7e2ec1cc3ea0e1350MD53LICENSElicense.txtlicense.txttext/plain; charset=utf-84074https://repositorio.unal.edu.co/bitstream/unal/82006/2/license.txt8153f7789df02f0a4c9e079953658ab2MD52THUMBNAILSergio_Olarte.2022.pdf.jpgSergio_Olarte.2022.pdf.jpgGenerated Thumbnailimage/jpeg5523https://repositorio.unal.edu.co/bitstream/unal/82006/4/Sergio_Olarte.2022.pdf.jpgb8c30fbd63f90de4d43ab7ab23007d83MD54unal/82006oai:repositorio.unal.edu.co:unal/820062023-08-07 23:04:03.646Repositorio Institucional Universidad Nacional de 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EVESURBIFBPUiBMQSBTRUNSRVRBUsONQSBHRU5FUkFMLiAqTEEgVEVTSVMgQSBQVUJMSUNBUiBERUJFIFNFUiBMQSBWRVJTScOTTiBGSU5BTCBBUFJPQkFEQS4gCgpBbCBoYWNlciBjbGljIGVuIGVsIHNpZ3VpZW50ZSBib3TDs24sIHVzdGVkIGluZGljYSBxdWUgZXN0w6EgZGUgYWN1ZXJkbyBjb24gZXN0b3MgdMOpcm1pbm9zLiBTaSB0aWVuZSBhbGd1bmEgZHVkYSBzb2JyZSBsYSBsaWNlbmNpYSwgcG9yIGZhdm9yLCBjb250YWN0ZSBjb24gZWwgYWRtaW5pc3RyYWRvciBkZWwgc2lzdGVtYS4KClVOSVZFUlNJREFEIE5BQ0lPTkFMIERFIENPTE9NQklBIC0gw5psdGltYSBtb2RpZmljYWNpw7NuIDE5LzEwLzIwMjEK

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