Estudio de la estructura molecular de compuestos inhibidores de PIM quinasas mediante química computacional
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2024-09-10
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[ES] Las PIM quinasas son enzimas de naturaleza proteica, cruciales para la regulación del crecimiento, migración y supervivencia celular que aparecen expresadas de formal anormal en muchos tipos de cánceres humanos. Por ello se han ideado fármacos inhibidores que están predeterminados para bloquear la actividad enzimática de estas quinasas con el fin de tratar diferentes enfermedades. En este Trabajo Fin de Grado se ha llevado a cabo el estudio teórico de las estructuras moleculares de una serie de compuestos inhibidores con demostrada eficacia farmacológica que presentan estructura cíclica, que son menos comunes que las moléculas estructura abierta, también denominada estructura lineal, por lo que no se dispone de mucha información para su empleo como fármacos. Se ha empleado la Teoría del Funcional de la Densidad (DFT) para intentar relacionar su eficacia terapéutica con la estructura molecular y propiedades electrónicas de los diferentes compuestos.
[EN] PIM kinases are protein enzymes crucial for the regulation of cell growth, migration, and survival, and are abnormally expressed in many types of human cancers. Therefore, inhibitor drugs have been developed to block the enzymatic activity of these kinases to treat various diseases. In this Final Degree Project, a theoretical study of the molecular structures of a series of inhibitor compounds with proven pharmacological efficacy has been carried out. These compounds have a cyclic structure, which is less common than open- structure molecules, also known as linear structures, and therefore there is not much information available on their use as drugs. Density Functional Theory (DFT) has been used to try to relate their therapeutic efficacy to the molecular structure and electronic properties of the different compounds.
[EN] PIM kinases are protein enzymes crucial for the regulation of cell growth, migration, and survival, and are abnormally expressed in many types of human cancers. Therefore, inhibitor drugs have been developed to block the enzymatic activity of these kinases to treat various diseases. In this Final Degree Project, a theoretical study of the molecular structures of a series of inhibitor compounds with proven pharmacological efficacy has been carried out. These compounds have a cyclic structure, which is less common than open- structure molecules, also known as linear structures, and therefore there is not much information available on their use as drugs. Density Functional Theory (DFT) has been used to try to relate their therapeutic efficacy to the molecular structure and electronic properties of the different compounds.