Estudio asistido mediante software de la interacción entre un fármaco anticancerígeno y su diana biológica (G6PDH)
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2021-07-29
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Jaén: Universidad de Jaén
Resumen
La glucosa-6-fosfato deshidrogenasa (G6PDH), es una enzima primordial involucrada en la primera reacción de la rama oxidativa de la ruta de las pentosas fosfato (PPP). Esta ruta juega un papel esencial en la proliferación celular, estando sobreactivada en muchos tipos de cáncer. Es la ruta necesaria para dar energía a las células, y las células cancerosas necesitan más energía que las sanas. Un grupo experimental con el que colaboramos encontró un compuesto que se une e inhibe la G6PDH, pero no se conoce su sitio ni mecanismo de acción. Conocer esto ayudaría a plantear sustituciones que mejorarán su mecanismo de acción. Este proyecto se realiza con simulaciones de dinámica molecular, generándose la película que muestre cómo el compuesto interactúa con G6PDH y predecir el sitio y la conformación adoptada. Esto aportará ayuda al diseño de nuevos inhibidores de G6PDH para fines terapéuticos.
Glucose-6-phosphate dehydrogenase (G6PDH) is a key enzyme involved in the first reaction of the oxidative branch of the pentose phosphate pathway (PPP). This pathway plays an essential role in cell proliferation, being overactivated in many types of cancer. It is the pathway needed to give energy to cells, and cancer cells need more energy than healthy cells. An experimental group with which we collaborate found a compound that binds to and inhibits G6PDH, but its site and mechanism of action are not known. Knowing this would help to propose substitutions that would improve its mechanism of action. This study is carried out with molecular dynamics simulations, generating a layer that shows how the compound interacts with G6PDH and predicting the site and conformation adopted. This will aid in the design of new G6PDH inhibitors for therapeutic purposes
Glucose-6-phosphate dehydrogenase (G6PDH) is a key enzyme involved in the first reaction of the oxidative branch of the pentose phosphate pathway (PPP). This pathway plays an essential role in cell proliferation, being overactivated in many types of cancer. It is the pathway needed to give energy to cells, and cancer cells need more energy than healthy cells. An experimental group with which we collaborate found a compound that binds to and inhibits G6PDH, but its site and mechanism of action are not known. Knowing this would help to propose substitutions that would improve its mechanism of action. This study is carried out with molecular dynamics simulations, generating a layer that shows how the compound interacts with G6PDH and predicting the site and conformation adopted. This will aid in the design of new G6PDH inhibitors for therapeutic purposes