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Pharmaceuticals 2017, 10(1), 26; doi:10.3390/ph10010026

The Development of CK2 Inhibitors: From Traditional Pharmacology to in Silico Rational Drug Design

Department of Molecular Medicine, University of Padova; 35131, Padova, Italy
Academic Editor: Mathias Montenarh
Received: 15 December 2016 / Accepted: 14 February 2017 / Published: 20 February 2017
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Abstract

Casein kinase II (CK2) is an ubiquitous and pleiotropic serine/threonine protein kinase able to phosphorylate hundreds of substrates. Being implicated in several human diseases, from neurodegeneration to cancer, the biological roles of CK2 have been intensively studied. Upregulation of CK2 has been shown to be critical to tumor progression, making this kinase an attractive target for cancer therapy. Several CK2 inhibitors have been developed so far, the first being discovered by “trial and error testing”. In the last decade, the development of in silico rational drug design has prompted the discovery, de novo design and optimization of several CK2 inhibitors, active in the low nanomolar range. The screening of big chemical libraries and the optimization of hit compounds by Structure Based Drug Design (SBDD) provide telling examples of a fruitful application of rational drug design to the development of CK2 inhibitors. Ligand Based Drug Design (LBDD) models have been also applied to CK2 drug discovery, however they were mainly focused on methodology improvements rather than being critical for de novo design and optimization. This manuscript provides detailed description of in silico methodologies whose applications to the design and development of CK2 inhibitors proved successful and promising. View Full-Text
Keywords: CK2; inhibitors; structure based drug design; ligand based drug design; cancer; hit optimization CK2; inhibitors; structure based drug design; ligand based drug design; cancer; hit optimization
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Cozza, G. The Development of CK2 Inhibitors: From Traditional Pharmacology to in Silico Rational Drug Design. Pharmaceuticals 2017, 10, 26.

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