Estudio de las interacciones entre terpenos y la enzima glucosiltransferasa del patógeno oral streptococcus mutans.

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dc.contributor.advisorRozo Correa, Ciro Eduardo
dc.contributor.authorJurado Herrera, Mario Andrés
dc.coverage.campusCRAI-USTA Bucaramangaspa
dc.date.accessioned2022-03-18T20:26:32Z
dc.date.available2022-03-18T20:26:32Z
dc.date.issued2022-03-09
dc.descriptionEn el presente trabajo se evaluaron las interacciones no covalentes entre los terpenos citronelal geraniol y timol contra la enzima glucosiltransferasa(GTFS) de un patógeno oral conocido como streptococcus mutans uno de los responsables de las caries dentales. La principal función de la enzima GTFS es sintetizar glucano a partir de la sacarosa desencadenando la desmineralización de los dientes lo que conlleva a la colonización de las caries. Por esta razón esta enzima es de gran interés para control de las caries dentales. Para evaluar las interacciones se utilizó técnicas computaciones como el acoplamiento molecular y dinámica molecular. Con el fin de seleccionar el mejor programa de acoplamiento se evaluaron tres programas conocidos como Autodock, Vina y Smina, donde se encontró que el programa Autodock logró reproducir las interacciones del ligando original. Además, este mismo programa logró reproducir las interacciones de otro ligando que fue empleado en un estudio teórico práctico. Después de seleccionar el programa se realizó la optimización de los terpenos y se ejecutó el acoplamiento con cada estructura. Se seleccionaron las tres primeras poses del resultado de cada acoplamiento y se encontró que esas poses presentaban en su mayoría las interacciones reportadas en la literatura. Con las tres primeras poses de cada ligando se realizó la dinámica molecular durante diez nanosegundos donde se encontró que, al incorporar los terpenos dentro de la proteína, esta adquiría estabilidad.spa
dc.description.abstractIn the present work, the non-covalent interactions between the terpenes citronellal, geraniol and thymol against the enzyme glucosyltransferase (GTFS) of an oral pathogen known as streptococcus mutans, one of those responsible for dental caries. The main function of the GTFS enzyme is to synthesize glucan from sucrose, triggering the demineralization of the teeth, which leads to the colonization of caries. For this reason, this enzyme is of great interest for the control of dental caries. To evaluate the interactions, computational techniques such as molecular maintenance and molecular dynamics were modified. In order to select the best activation program, three programs known as Autodock, Vina and Smina were evaluated, where it was found that the Autodock program will reproduce the interactions of the original ligand. In addition, this same program will reproduce the interactions of another ligand that was used in a practical theoretical study. After selecting the program, the optimization of the terpenes was carried out and the protocol was executed with each structure. The first three poses of the result of each of them were selected and it was found that these poses presented mostly the interactions reported in the literature. With the first three poses of each ligand, molecular dynamics was performed for ten nanoseconds where it was found that, by incorporating the terpenes into the protein, it would acquire stability.spa
dc.description.degreelevelPregradospa
dc.description.degreenameQuímico Ambientalspa
dc.description.domainhttps://www.ustabuca.edu.co/spa
dc.format.mimetypeapplication/pdfspa
dc.identifier.citationJurado, M. (2022). Estudio de las interacciones entre terpenos y la enzima glucosiltransferasa del patógeno oral streptococcus mutans.[Tesis de pregrado]. Universidad Santo Tomás. Bucaramanga, Colombiaspa
dc.identifier.instnameinstname:Universidad Santo Tomásspa
dc.identifier.reponamereponame:Repositorio Institucional Universidad Santo Tomásspa
dc.identifier.repourlrepourl:https://repository.usta.edu.cospa
dc.identifier.urihttp://hdl.handle.net/11634/43700
dc.language.isospaspa
dc.publisherUniversidad Santo Tomásspa
dc.publisher.facultyFacultad de Química Ambientalspa
dc.publisher.programPregrado Química Ambientalspa
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dc.rightsAtribución-NoComercial-SinDerivadas 2.5 Colombia*
dc.rightsAtribución-NoComercial-SinDerivadas 2.5 Colombia*
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.rights.coarhttp://purl.org/coar/access_right/c_abf2
dc.rights.localAbierto (Texto Completo)spa
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/2.5/co/*
dc.subject.keywordDockingspa
dc.subject.keywordStreptococcus mutansspa
dc.subject.keywordMolecular dynamicsspa
dc.subject.keywordBinding modespa
dc.subject.keywordInteraction energyspa
dc.subject.lembEnfermedades de los dientesspa
dc.subject.lembDinámica molecularspa
dc.subject.lembRotación molecularspa
dc.subject.proposalAcoplamiento molecularspa
dc.subject.proposalStreptococcus mutansspa
dc.subject.proposalDinámica molecularspa
dc.subject.proposalModo de uniónspa
dc.subject.proposalEnergía de interacciónspa
dc.titleEstudio de las interacciones entre terpenos y la enzima glucosiltransferasa del patógeno oral streptococcus mutans.spa
dc.typebachelor thesis
dc.type.categoryFormación de Recurso Humano para la Ctel: Trabajo de grado de Pregradospa
dc.type.coarhttp://purl.org/coar/resource_type/c_7a1f
dc.type.coarversionhttp://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.driveinfo:eu-repo/semantics/bachelorThesis
dc.type.localTesis de pregradospa
dc.type.versioninfo:eu-repo/semantics/acceptedVersion

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