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Comput Biol Chem. 2016 Apr;61:39-46. doi: 10.1016/j.compbiolchem.2015.11.005. Epub 2015 Dec 1.

Dynamic conformational ensembles regulate casein kinase-1 isoforms: Insights from molecular dynamics and molecular docking studies.

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Center of Bioinformatics (IIDS), University of Allahabad, Allahabad 211002, India. Electronic address:
Department of Biochemistry, University of Allahabad, Allahabad 211002, India.


Casein kinase-1 (CK1) isoforms actively participate in the down-regulation of canonical Wnt signaling pathway; however recent studies have shown their active roles in oncogenesis of various tissues through this pathway. Functional loss of two isoforms (CK1-α/ε) has been shown to activate the carcinogenic pathway which involves the stabilization of of cytoplasmic β-catenin. Development of anticancer therapeutics is very laborious task and depends upon the structural and conformational details of the target. This study focuses on, how the structural dynamics and conformational changes of two CK1 isoforms are synchronized in carcinogenic pathway. The conformational dynamics in kinases is the responsible for their action as has been supported by the molecular docking experiments.


Molecular dynamics simulation; Principal component analysis; Wnt signaling pathway

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