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Identificación de compuestos con afinidad de unión por la proteína Lon en Acinetobacter baumannii por medio de un análisis in silico
dc.contributor.advisor | Sánchez Mora, Ruth Mélida | |
dc.contributor.advisor | Romero Calderón, Ibeth Cristina | |
dc.contributor.author | Lara Sanabria, David Orlando | |
dc.contributor.author | Chicuasuque Pérez, Natalia | |
dc.date.accessioned | 2022-05-10T02:31:22Z | |
dc.date.available | 2022-05-10T02:31:22Z | |
dc.date.issued | 2021-09 | |
dc.identifier.uri | https://repositorio.unicolmayor.edu.co/handle/unicolmayor/5551 | |
dc.description.abstract | Acinetobacter baumannii hace parte de la lista de bacterias que necesitan con urgencia nuevos antibióticos, junto a otras bacterias se encuentran como prioridad número 1 (crítica) para investigación y descubrimiento de nuevos antibióticos, además hace parte de las infecciones asociadas a la atención en salud (IAAS). Para el control de la enfermedad causada por A. baumannii es indispensable la búsqueda de nuevos blancos terapéuticos alternativos para implementar nuevos tratamientos, por ello se investigó a fondo las características de la proteasa Lon, una proteína que cumple diversas funciones muy importantes en Acinetobacter baumannii entre ellas la degradación de proteínas. Es por ello que en el presente trabajo se realizó una caracterización in silico de la proteína Lon de A. baumannii, así como también una identificación de compuestos con afinidad por la proteína mediante el uso de herramientas y bases de datos bioinformáticas de libre acceso. Lo cual permitió demostrar que A. baumannii posee un gen que codifica para la proteína Lon, la cual presenta todos los motivos y dominios importantes para la actividad catalítica que han sido descritos en la familia de proteasas Lon en bacterias Gram negativas. Mediante el uso de la herramienta SWISS-MODEL se obtuvo el modelo tridimensional de la proteína a partir de una plantilla de la proteasa Lon de E. coli, el cual presentó una topología correcta y alta calidad con puntajes típicamente encontrados en proteínas nativas. El acoplamiento molecular y las predicciones farmacocinéticas ADMET permitieron identificar compuestos con alta afinidad por la proteína Lon, dentro de las cuales se destacan ZINC000003435531, ZINC000005006669, ZINC000034924974, ZINC000000426267 y ZINC000041721989 como candidatos potenciales para estudios in vitro y el posible desarrollo a futuro de una terapia alternativa y selectiva como tratamiento de infecciones asociadas a A. baumannii. | spa |
dc.description.abstract | Acinetobacter baumannii is part of the list of bacteria that urgently need new antibiotics, along with other bacteria are as priority number 1 (critical) for research and discovery of new antibiotics, it is also part of the healthcare associated infections (HAI). For the control of the disease caused by A. baumannii it is essential to search for a therapeutic target to implement new alternative treatments, therefore, the characteristics of the Lon protease, a protein that fulfills several very important functions in Acinetobacter baumannii, including protein degradation, were thoroughly investigated. For this reason, in the present work, an in silico characterization of the Lon protein of A. baumannii was carried out, as well as an identification of compounds with affinity for the protein by using freely available bioinformatics tools and databases. This allowed demonstrating that A. baumannii possesses a gene coding for the Lon protein, which presents all the motifs and domains important for catalytic activity that have been described in the Lon family of proteases in Gram-negative bacteria. Using the SWISS-MODEL tool, the three-dimensional model of the protein was obtained from a template of the E. coli Lon protease, which presented a correct topology and high quality with scores typically found in native proteins. Molecular docking and ADMET pharmacokinetic predictions allowed the identification of compounds with high affinity for the Lon protein, among which ZINC000003435531, ZINC000005006669, ZINC000034924974, ZINC000000426267 and ZINC000041721989 stand out as potential candidates for in vitro studies and the possible future development of an alternative and selective therapy for the treatment of infections associated with Acinetobacter baumannii. | eng |
dc.description.tableofcontents | Resumen ……………………………………....……………………….………………….. 7 Abstract ………………………………………………………………….…………………. 8 Introducción ………………………………………………………………………………... 9 1.Objetivos ……………………………………………………………….……………….. 12 1.1 Objetivo general …………………………………………………….……………….. 12 1.2 Objetivos específicos ……………………………………………….……………….. 12 2. Marco referencial ……………………………………………………………………… 13 2.1. Antecedentes o estado del arte ………………………………………………....… 13 2.2. Marco teórico ………………………………………………………………………... 15 2.2.1. Acinetobacter baumannii: características generales ………………………..... 15 2.2.2. Enfermedades ocasionadas por A. baumannii ………………………………… 16 2.2.3. Tratamiento y resistencia ………………………………………………………… 16 2.2.4. Búsqueda de nuevos medicamentos para el control de A. baumannii ……... 20 2.2.5. Estudio de Proteasas Lon como posible blanco terapéutico ………………… 20 2.2.6. Proteasa Lon en Acinetobacter baumannii, función y clasificación …………. 23 2.2.7. Biología computacional en el diseño racional de fármacos…………….…….. 24 3. Bases Legales …………………………………………………………………………. 28 4. Materiales y métodos …………………………………………………………………. 28 5. Resultados ……………………………………………………………………………... 34 6. Discusión ……………………………………………………………………………….. 50 7. Conclusiones ………………………………………………………………………...… 52 8. Perspectivas …………………………………………………………………...….…… 53 9. Referencias bibliográficas ………………………………….…………………….…... 54 10. Anexos ……………………………………………………....………………………... 66 | spa |
dc.format.extent | 73p. | spa |
dc.format.mimetype | application/pdf | spa |
dc.language.iso | spa | spa |
dc.publisher | Universidad Colegio Mayor de Cundinamarca | spa |
dc.rights | Derechos Reservados - Universidad Colegio Mayor de Cundinamarca, 2021 | spa |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-sa/4.0/ | spa |
dc.title | Identificación de compuestos con afinidad de unión por la proteína Lon en Acinetobacter baumannii por medio de un análisis in silico | spa |
dc.type | Trabajo de grado - Pregrado | spa |
dc.description.degreelevel | Pregrado | spa |
dc.description.degreename | Bacteriólogo(a) y Laboratorista Clínico | spa |
dc.publisher.faculty | Facultad de Ciencias de la Salud | spa |
dc.publisher.place | Bogotá | spa |
dc.publisher.program | Bacteriología y Laboratorio Clínico | spa |
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dc.rights.accessrights | info:eu-repo/semantics/closedAccess | spa |
dc.rights.creativecommons | Atribución-NoComercial-CompartirIgual 4.0 Internacional (CC BY-NC-SA 4.0) | spa |
dc.subject.lemb | Targets of action | |
dc.subject.lemb | Multidrug resistance | |
dc.subject.lemb | HAI | |
dc.subject.lemb | Pathogens | |
dc.subject.proposal | Acinetobacter baumannii | spa |
dc.subject.proposal | Lon protein | eng |
dc.subject.proposal | Serine proteases | eng |
dc.subject.proposal | ATP-dependent serine protease | eng |
dc.type.coar | http://purl.org/coar/resource_type/c_7a1f | spa |
dc.type.coarversion | http://purl.org/coar/version/c_970fb48d4fbd8a85 | spa |
dc.type.content | Text | spa |
dc.type.driver | info:eu-repo/semantics/bachelorThesis | spa |
dc.type.redcol | https://purl.org/redcol/resource_type/TP | spa |
dc.type.version | info:eu-repo/semantics/publishedVersion | spa |
dc.rights.coar | http://purl.org/coar/access_right/c_14cb | spa |