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Please use this identifier to cite or link to this item: http://dspace.utalca.cl/handle/1950/9159

Title: Docking and quantitative structure-activity relationship studies for imidazo[1,2-a]pyrazines as inhibitors of checkpoint kinase-1
Authors: Caballero, J.
Zilocchi, S.
Tiznado, W.
Collina, S.
Keywords: Checkpoint kinase-1 inhibitors
Molecular docking
Quantitative structure-activity relationships
Issue Date: Aug-2012
Publisher: SPRINGER, 233 SPRING ST, NEW YORK, NY 10013 USA
Citation: MEDICINAL CHEMISTRY RESEARCH Volume: 21 Issue: 8 Pages: 1912-1920
Abstract: 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 Q (2) 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.
Description: Caballero, J (reprint author), Univ Talca, Ctr Bioinformat & Simulac Mol, Fac Ingn & Bioinformat, 2 Norte 685,Casilla 721, Talca, Chile
URI: http://dspace.utalca.cl/handle/1950/9159
ISSN: 1054-2523
Appears in Collections:Artículos en publicaciones ISI - Universidad de Talca

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