Acoplamiento molecular de derivados de la 6-(piridin)-7H-indeno[2,1-c]quinolina como inhibidores de la Topoisomerasa 1 y PARP 1
DOI:
https://doi.org/10.24054/bistua.v20i2.1434Palabras clave:
Acoplamiento molecular, Topoisomerasa 1, PARP 1, Interacción Ligando-Proteína, Indeno[2,1-c]quinolinasResumen
Una variedad de compuestos derivados de la 7H-indeno[2,1-c]quinolina han sido reportados ya que poseen propiedades anticáncer significativas. Sin embargo, los modos de acción aún no están claramente definidos. Se seleccionaron treinta derivados 6-(pyridin)-7H-indeno[2,1-c]quinolínicos los cuales exhiben actividad anticáncer y fueron sometidos a cálculos de acoplamiento molecular usando AutodockVina. Para investigar preliminarmente las dianas moleculares potenciales y confirmar la prueba de actividad experimental para estos compuestos anticancerígenos, el acoplamiento se realizó utilizando dos enzimas involucradas en el ciclo celular y en la replicación del ADN, e.g topoisomerasa 1 y PARP 1 (Poli [ADP-ribosa] polimerasa 1). Los resultados de acoplamiento revelaron que la 6-(piridin-4-il)-7H-indeno[2,1-c]quinolina-2-carboxamida 1j exhibió una mejor interacción de unión que el conocido inhibidor (D7N) co-cristalizado dentro de la (Poli [ADP-ribosa] polimerasa 1). Por otro lado, la 2-fluoro-6-(piridin-2-il)-7H-indeno[2,1-c]quinolina 3e se unió mejor a la ADN topoisomerasa 1. Los resultados obtenidos son útiles para comprender las características estructurales necesarias para mejorar las actividades inhibidoras.
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Derechos de autor 2022 Cristian C. Bernal
Esta obra está bajo una licencia internacional Creative Commons Atribución-NoComercial-SinDerivadas 4.0.
