Estudio asistido mediante software de la interacción entre un fármaco anticancerígeno y su diana biológica (G6PDH).
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2020-10-15
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Jaén: Universidad de Jaén
Resumen
La glucosa-6-fosfato deshidrogenasa (G6PDH) es una enzima esencial implicada en la primera reacción de la rama oxidativa de la vía de las pentosas fosfato (PPP). La proteína objetivo se sobreexpresa en muchos tumores, produciendo un aumento de su actividad en gran variedad de tipos de cáncer. Por ello la proteína es una diana de interés. En este proyecto se propone el estudio de un determinado compuesto orgánico del que experimentalmente se conoce su unión a la proteína, pero no se sabe en qué zona de la misma, ni la conformación adoptada por dicho compuesto al unirse. El estudio se realizaría por medio de simulaciones de dinámica molecular con el fin de obtener los posibles sitios de unión entre el ligando y la proteína, así como su modo de unión. Esto debería ayudar al diseño racional de inhibidores de G6PDH novedosos y potentes para fines terapéuticos.
Glucose-6-phosphate dehydrogenase (G6PDH) is an essential enzyme implied in the first reaction of the phosphate pentoses (PPP) oxidative branch. The target protein is overexpressed in many types of tumors, producing an increase in its activity in different kinds of cancers. Thus this protein is an interesting target. This project proposes the study of an organic compound whose binding to the protein is experimentally known, although neither its binding site nor its binding mode are known. The study would be performed by means of molecular dynamics simulations with the aim of obtaining the possible protein-ligand binding sites, as well as their binding modes. This would help the rational design of novel and potent G6PDH inhibitors for therapeutic purposes.
Glucose-6-phosphate dehydrogenase (G6PDH) is an essential enzyme implied in the first reaction of the phosphate pentoses (PPP) oxidative branch. The target protein is overexpressed in many types of tumors, producing an increase in its activity in different kinds of cancers. Thus this protein is an interesting target. This project proposes the study of an organic compound whose binding to the protein is experimentally known, although neither its binding site nor its binding mode are known. The study would be performed by means of molecular dynamics simulations with the aim of obtaining the possible protein-ligand binding sites, as well as their binding modes. This would help the rational design of novel and potent G6PDH inhibitors for therapeutic purposes.