MODELAMIENTO MOLECULAR DE LA CRUZIOSEPTINA CC-16 EXTRAÍDA DE LA RANA Cruziohyla calcarifer
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El creciente desarrollo de resistencia a antibióticos por parte de mundo microbiano es un problema cada vez mayor y en respuesta nuevas moléculas con potencial antimicrobiano están siendo estudiadas, entre ellas los péptidos antimicrobianos como las Cruzioseptinas. Este trabajo presenta un estudio computacional preliminar de la Cruzioseptina CC-16 extraída del exudado de la piel de la rana Cruziohyla calcarifer. Con base en la secuencia de aminoácidos del péptido se llevaron a cabo diferentes estudios computacionales, entre ellos, la predicción de las propiedades fisicoquímicas y la estructura secundaria. Además de esto se efectuó el acoplamiento molecular de la Cruzioseptina CC-16 con diferentes enzimas de importancia biológica para microrganismos como Escherechia coli, Staphylococcus aureus y Candida albicans, y con moléculas presentes en la membrana celular bacteriana. Los resultados mostraron que la Cruzioseptina CC-16 es un péptido de 23 residuos de largo con una conformación alfa helicoidal predominante, un punto isoeléctrico de 10,73, una carga de +3 de carácter básica y una carga neta a pH 7 de +3,1, además de tener más del 50 % de su estructura conformada por aminoácidos hidrofóbicos, clasificando como un péptido antimicrobiano catiónico. Los estudios preliminares de acoplamiento molecular muestran que un mecanismo de acción basado en inhibición enzimática no es posible, debido principalmente al tamaño del péptido, mientras que un mecanismo con base en un ataque concentrado en la membrana microbiana puede ser viable, debido a las interacciones electrostáticas de la Cruzioseptina CC-16 con diferentes componentes de la membrana.
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