Modeling of Biomolecular Systems Interactions, Dynamics, and Allostery: Bridging Experiments and Computations - September 10-14, 2014, Istanbul, Turkey

Modeling of Biomolecular Systems Interactions, Dynamics, and Allostery Poster Session II

93-POS Board 46 Hexokinase II as a Structure-based Cancer Target Andromachi Xypnitou 1,2 , Martin Wear 1 , Matthew Nowicki 1 , Elizabeth Blackburn 1 , Douglas Houston 1 , Alan Wise 2 , Malcolm Walkinshaw 1 . 1 University of Edinburgh, Edinburgh, United Kingdom, 2 TPP development, Edinburgh, United Kingdom. Hexokinase isoform II (HKII) catalyzes the first step of the glycolytic pathway, converting glucose to glucose-6-phosphate (Glc-6-P). This enzyme has been found to be implicated in many cancer types with an increased expression that maintains the highly glycolytic phenotype of malignant cells (Warburg effect). The present study aims to identify novel inhibitors of HKII using structure-based drug design. HKII is also inhibited by its product Glc-6-P. We are studying this potential allosteric mechanism as a route to the discovery of novel inhibitors.

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