Docking and quantitative structure-activity relationship studies for imidazo[1,2-a]pyrazines as inhibitors of checkpoint kinase-1

Julio Caballero, Szymon Zilocchi, William Tiznado, Simona Collina

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

6 Citas (Scopus)

Resumen

We have performed docking of imidazo[1,2- a]pyrazines complexed with checkpoint kinase1 (Chk1) to better understand the structural requirements and preferred conformations of these inhibitors. The study was performed on a selected set of 33 compounds with variation in structure and activity. In addition, the predicted inhibitor concentrations (IC50) of the imidazo[1,2-a]pyrazines as Chk1 inhibitors were obtained by comparative molecular similarity analysis (CoMSIA). The best CoMSIA model included electrostatic and hydrophobic fields, had a good Q2 value of 0.589, and adequately predicted the compounds contained in the test set. Furthermore, plots of the CoMSIA fields allowed conclusions to be drawn for the selection of suitable inhibitors.

Idioma originalInglés
Páginas (desde-hasta)1912-1920
Número de páginas9
PublicaciónMedicinal Chemistry Research
Volumen21
N.º8
DOI
EstadoPublicada - ago 2012

Áreas temáticas de ASJC Scopus

  • Farmacología, toxicología y ciencias farmacéuticas (todo)
  • Química orgánica

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