Estudio teórico de la proteasa NS3 del virus del dengue e interacción con inhibidores tipo Bowman Birk
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https://doi.org/10.25044/25392190.1057Palabras clave:
Enzima NS3, virus del dengue, inhibidor de tipo Bowman BirkResumen
Actualmente, el dengue es considerado una de las infecciones víricas que más afecta a las zonas tropicales del mundo y es trasmitido a los humanos por el mosquito Aedes aegypti. El objetivo de este estudio fue evaluar las interacciones entre la proteasa NS3 del virus del dengue y compuestos derivados de flavonoides e inhibidores tipo Bowman Birk. Inicialmente, se evaluaron los modelos 3D de las proteasas NS3 y NS3/NS2B y se optimizaron los compuestos a estudiar, empleando los programas Sybyl 7.3 y Gaussian 03, respectivamente. El acoplamiento molecular se realizó con los paquetes FlexX y EHits 2.0. Se encontró que los compuestos estudiados tenían un patrón lineal entre las constantes de inhibición experimental y teóricas para la enzima NS3. No obstante, este comportamiento no se presentó para la enzima NS3/NSB, por tanto, sería de esperarse que los péptidos miméticos (tipo Bowman Birk) tiene una mayor preferencia por la etapa inicial de la replicación viral. Dentro de los inhibidores con mayor potencial se encontró el péptido mol 18r (tipo Bowman Birk) y el derivado flavonoide panduratin2. Por tanto, este estudio contribuye al diseño o cribado computacional de nuevos inhibidores del virus del dengue utilizando como plantilla la enzima NS3.
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