Análisis in silico de interacciones proteína-ligando en cáncer de mama con principios activos de malachra alceifolia y heliotropium indicum

Fandiño Uchima, Astrid Lorena

Publicación:
Análisis in silico de interacciones proteína-ligando en cáncer de mama con principios activos de malachra alceifolia y heliotropium indicum

dc.contributor.advisor	Moscoso Gama, Johanna Marcela
dc.contributor.author	Fandiño Uchima, Astrid Lorena
dc.date.accessioned	2026-03-25T15:14:47Z
dc.date.issued	2025-04-25
dc.description.abstract	El cáncer de mama continúa siendo una de las principales causas de mortalidad femenina a nivel mundial, lo que ha incentivado la búsqueda de nuevas estrategias terapéuticas más efectivas y con menores efectos adversos. Este estudio tuvo como objetivo evaluar in silico el potencial terapéutico de compuestos fitoquímicos presentes en Malachra alceifolia y Heliotropium indicum, mediante acoplamiento molecular con proteínas clave implicadas en el cáncer de mama. Se seleccionaron catorce proteínas blanco asociadas a apoptosis, proliferación celular, inflamación y metabolismo, c uyas estructuras tridimensionales fueron obtenidas de bases de datos como UniProt, PDB y AlphaFold. Simultáneamente, se consultaron los principios activos en PubChem y se prepararon usando Avogadro para realizar un análisis de docking múltiple en PyRx. Los resultados mostraron interacciones relevantes entre los compuestos quercetina, flavona y taraxerol de M. alceifolia y Stigmasterol, Lupeol y Campesterol de H. indicum, con proteínas relacionadas con la evolución en el cáncer de mama tales como: P53, HSP90, IL-6, RB1, IL10, IL1B, IFNGR1, BCL-2, BCL-XL, CASP3, BID, FAS, PGK1, TGFB1. Además, los análisis ADMET revelaron perfiles aceptables de toxicidad para varios compuestos. Estos hallazgos sugieren que los metabolitos secundarios de M. alceifolia y H. indicum podrían tener actividad antitumoral y justificar estudios posteriores en dinámica molecular, validación in vitro e in vivo. El uso de herramientas bioinformáticas permitió establecer un enfoque preliminar que aporta a la investigación de nuevas terapias complementarias en cáncer de mama.
dc.description.degreelevel	Pregrado
dc.description.degreename	Bacteriólogo(a) y Laboratorista Clínico
dc.description.tableofcontents	TABLA DE CONTENIDO RESUMEN ...............................................................................................................................................................................8 INTRODUCCIÓN ....................................................................................................................................................................9 OBJETIVOS ............................................................................................................................................................................9 1. ANTECEDENTES .............................................................................................................................................................12 2. MARCO REFERENCIAL...................................................................................................................................................14 2.1 Cáncer y sus generalidades ...............................................................................................................................................14 2.1.2 Cáncer de mama a nivel mundial y nacional...................................................................................................................15 2.1.3 Etiología Del Cáncer De Seno .........................................................................................................................................15 2.2 Genética Del Cáncer .........................................................................................................................................................17 2.3 Tratamientos Actuales ......................................................................................................................................................18 2.4 Alternativas Etnobotánicas ...............................................................................................................................................20 2.4.2 Heliotropium indicum .....................................................................................................................................................21 2.4.3Principios Activos ...........................................................................................................................................................21 2.4.3.1 Principios activos de Malachra alceifolia y Heliotropium indicum ................................................................................21 3.1 Universo, Población Y Muestra .........................................................................................................................................25 3.2 Hipótesis, Variables, Indicadores......................................................................................................................................26 3.2.1 Hipótesis........................................................................................................................................................................26 3.2.2 Variables del estudio ......................................................................................................................................................26 3.3 TÉCNICAS Y PROCEDIMIENTOS .................................................................................................................................27 3.3.1 Bases de datos empleadas para la búsqueda de estructuras tridimensionales de macromoléculas proteicas asociadas con el cáncer de mama. .................................................................................................................................................................27 3.3.2 Software empleados para la preparación de las estructuras y análisis moleculares. ........................................................28 3.3.3 Análisis de toxicidad mediante uso de herramientas bioinformáticas..............................................................................28 4. RESULTADOS ...................................................................................................................................................................29 4.1. Estructuras tridimensionales de las proteínas relacionadas en el cáncer de mama ............................................................29 4.1.1 Principios activos consultados en PubChem ...................................................................................................................30 4.1.3. Resultados de los acoplamientos múltiples entre proteínas blanco y principios activos de Heliotropium indicum............33 4.1.4 Resultados de los acoplamientos múltiples entre proteínas blanco y principios activos de Malachra alceifolia. ...............34 4.2 Acoplamientos Dirigidos ...................................................................................................................................................35 4.2.1 Interacciones moleculares de proteínas blanco y los principios activos seleccionados .....................................................36 4.2.1.1 Interacciones entre P53 y principios activos de H. indicum ..........................................................................................37 4.2.1.2 Interacciones entre P53 y principios activos de M. alceifolia........................................................................................38 4.2.1.3 Interacciones entre Caspasa 3 y principios activos de H. indicum ................................................................................39 4.2.1.4 Interacciones entre Caspasa 3 y principios activos de M. alceifolia ..............................................................................40 4.2.1.5 Interacciones entre FAS y principios activos de H. indicum .........................................................................................42 4.2.1.6 Interacciones entre FAS y principios activos de M. alceifolia .......................................................................................43 4.2.1.7 Interacciones entre BID y principios activos de H. indicum .........................................................................................44 4.2.1.8 Interacciones entre BID y principios activos de M. alceifolia .......................................................................................45 4.2.1.9 Interacciones entre BCL-2 y principios activos de H. indicum .....................................................................................46 4.2.1.10 Interacciones entre BCL-2 y principios activos de M. alceifolia .................................................................................47 4.2.1.11 Interacciones entre RB1 y principios activos de H. indicum .......................................................................................48 4.2.1.12 Interacciones entre RB1 y principios activos de M. alceifolia .....................................................................................49 6 4.2.1.13 Interacciones entre BCL-XL y principios activos de H. indicum.................................................................................50 4.2.1.14 Interacciones entre BCL-XL y principios activos de M. alceifolia ..............................................................................51 4.2.1.15 Interacciones entre IL-6 y principios activos de H. indicum .......................................................................................53 4.2.1.16 Interacciones entre IL-6 y principios activos de M. alceifolia .....................................................................................54 4.2.1.17 Interacciones entre IL-1B y principios activos de H. indicum.....................................................................................55 4.2.1.18 Interacciones entre IL-1B y principios activos de M. alceifolia...................................................................................56 4.2.1.19 Interacciones entre IL10 y principios activos de H. indicum.......................................................................................57 4.2.1.20 Interacciones entre IL10 y principios activos de M. alceifolia ....................................................................................58 4.2.1.21 Interacciones entre y principios activos de H. indicum...............................................................................................59 4.2.1.23 Interacciones entre HSP90 y principios activos de H. indicum ...................................................................................60 4.2.1.24 Interacciones entre HSP90 y principios activos de M. alceifolia .................................................................................61 4.2.1.25 Interacciones entre PGK1 y principios activos de H. indicum ....................................................................................63 4.2.1.26 Interacciones entre PGK1 y principios activos de M. alceifolia ..................................................................................64 4.2.1.27 Interacciones entre TGF-β1 y principios activos de H. indicum..................................................................................65 4.2.1.26 Interacciones entre TGF-β1 y principios activos de M. alceifolia................................................................................66 4.3 Análisis de interacciones proteína-ligando para cada una de las proteínas. .......................................................................67 4.4 Evaluación de la toxicidad biológica de los principales compuestos activos mediante ADMET ..........................................70 5. DISCUSIÓN .......................................................................................................................................................................74 6. LIMITACIONES DEL ESTUDIO .......................................................................................................................................82 7. CONCLUSIONES...............................................................................................................................................................83 8. Referencias ...................................................................................................................................................................83 9. ANEXOS ............................................................................................................................................................................89 INDICE DE FIGURAS Figura 1. Acoplamiento molecular entre el compuesto vegetal Lupeol...................................................................... 37 Figura 2. Acoplamiento molecular entre el compuesto vegetal Stigmasterol. ............................................................ 38 Figura 3. Acoplamiento molecular entre el compuesto vegetal Quercetina. .............................................................. 39 Figura 4. Acoplamiento molecular entre el compuesto vegetal Taraxerol. ................................................................ 39 Figura 5. Casp-3 y Lupeol H. indicum. ................................................................................................................... 40 Figura 6. Casp-3 y Flavona M. alceifolia. .............................................................................................................. 41 Figura 7. Casp3 y Quercetina M. alceifolia ............................................................................................................ 41 Figura 8. Casp-3 y Taraxerol M. alceifolia............................................................................................................. 42 Figura 9. FAS y Stigmasterol de H. indicum. .......................................................................................................... 43 Figura 10. FAS y Lupeol de H. indicum. ................................................................................................................. 43 Figura 11. BID y Lupeol de H. indicum .................................................................................................................. 45 Figura 12. BID y Flavona de M. alceifoliao............................................................................................................ 46 Figura 13 BID y Quercetina de M. alceifolia. ......................................................................................................... 46 Figura 14. BID y Taraxerol de M. alceifolia. .......................................................................................................... 46 Figura 15. BCL-2 y Lupeol H. indicum. .................................................................................................................. 47 Figura 16. BCL-2 y Taraxerol M. alceifolia............................................................................................................ 48 Figura 17. RB1 y Stigmasterol de H. indicum.......................................................................................................... 49 Figura 18. RB1 y Lupeol de H. indicum. ................................................................................................................. 49 Figura 19. RB1 y Flavona de M. alceifolia. ............................................................................................................ 50 Figura 20. RB1 y Taraxerol de M. alceifolia. .......................................................................................................... 50 Figura 21. BCL-XL y Lupeol H. indicum................................................................................................................ 51 Figura 22. BCL-XL y Quercetina M. alceifolia........................................................................................................ 52 Figura 23. BCL-XL y Flavona M. alceifolia. ........................................................................................................... 52 7 Figura 24. BCL-XL y Taraxerol M. alceifolia. ........................................................................................................ 53 Figura 25. IL-6 y Campesterol de H. indicum. ........................................................................................................ 53 Figura 26. IL-6 y Lupeol de H. indicum.................................................................................................................. 54 Figura 27. IL-6 y Quercetina de M. alceifolia. ........................................................................................................ 54 Figura 28. IL-6 y Taraxerol de M. alceifolia........................................................................................................... 55 Figura 29. IL1B y stigmasterol H. indicum. ............................................................................................................ 56 Figura 30. IL1B y lupeol H. indicum. ..................................................................................................................... 56 Figura 31. IL1B y Taraxerol M. alceifolia. ............................................................................................................. 57 Figura 32. IL1B y Quercetina M. alceifolia ............................................................................................................ 57 Figura 33. IL10 y Campesterol H. indicum. ............................................................................................................ 57 Figura 34. IL10 y Stigmasterol H. indicum ............................................................................................................. 58 Figura 35. IL10 y Lupeol H. indicum...................................................................................................................... 58 Figura 36. IL10 y Quercetina M. alceifolia............................................................................................................. 58 Figura 37. IFNGR1 y Lupeol H. indicum. ............................................................................................................... 63 Figura 38. IFNGR1 y Stigmasterol H. indicum........................................................................................................ 64 Figura 39. IFNGR1 y Campesterol H. indicum........................................................................................................ 64 Figura 40. IFNGR1 y Quercetina M. alceifolia ....................................................................................................... 65 Figura 41. HSP90 y Campesterol de H. indicum……………………………………………………………………………………..59 Figura 42. HSP90 y Lupeol de H. indicum…………………………………………………………………………………………….59 Figura 43. HSP90 y Quercetina de M. alceifolia…………………………………………………………………………………….60 Figura 44. HSP90 y Quercetina de M. alceifolia…………………………………………………………………………………….60 Figura 45. PGFK-1 y Lupeol H. indicum………………………………………………………………………………………………61 Figura 46. PGFK-1 y Stigmasterol H. indicum……………………………………………………………………………………….62 Figura 47. PGFK-1 y Campesterol H. indicum……………………………………………………………………………………….62 Figura 48. PGFK-1 y Quercetina M. alceifolia………………………………………………………………………………………63 FIGURA 49. TGF-Β1 y lupeol H. indicum……………………..……………………………………………………………………..63 Figura 50. TGF-β1 y Stigmasterol H. indicum……………………………………………………………………………………….64 Figura 51. TGF-β1 y Flavona M. alceifolia…………….…………………………………………………………………………….64 Figura 52. TGF-β1 y Taraxerol M. alceifolia……………………………………………………………………………………...…65	spa
dc.format.extent	93p.
dc.format.mimetype	application/pdf
dc.identifier.uri	https://repositorio.universidadmayor.edu.co/handle/unicolmayor/7329
dc.language.iso	spa
dc.publisher	Universidad Colegio Mayor de Cundinamarca
dc.publisher.faculty	Facultad de Ciencias de la Salud
dc.publisher.place	Bogota
dc.publisher.program	Bacteriología y Laboratorio Clínico
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dc.rights	Al consultar y hacer uso de este recurso, está aceptando las condiciones de uso establecidas por los autores.
dc.rights.license	Atribución-NoComercial-CompartirIgual 4.0 Internacional (CC BY-NC-SA 4.0)
dc.rights.uri	https://creativecommons.org/licenses/by-nc-sa/4.0/
dc.subject.proposal	Cáncer de mama
dc.subject.proposal	Docking molecular
dc.subject.proposal	Plantas medicinales
dc.subject.proposal	Malachra alceifolia
dc.subject.proposal	Heliotropium indicum
dc.subject.proposal	Bioinformática
dc.subject.proposal	Apoptosis
dc.title	Análisis in silico de interacciones proteína-ligando en cáncer de mama con principios activos de malachra alceifolia y heliotropium indicum
dc.type	Trabajo de grado - Pregrado
dc.type.coar	http://purl.org/coar/resource_type/c_7a1f
dc.type.driver	info:eu-repo/semantics/bachelorThesis
dc.type.redcol	http://purl.org/redcol/resource_type/TP
dspace.entity.type	Publication

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Nombre:: 4. ANÁLISIS IN SILICO DE INTERACCIONES PROTEÍNA-LIGANDO EN CÁNCER DE MAMA CON PRINCIPIOS ACTIVOS DE MALACHRA ALCEIFOLIA Y HELIOTROPIUM INDICUM.pdf
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