Researchers at the University of Warwick's new Computational Chemistry Group have uncovered some of the chemical secrets behind the painful illness known as gout. Dr Rob Deeth and his team have used computing tools to simulate the biological reaction in which molybdenum catalyses the oxidation of xanthine, producing uric acid - excess uric acid causes gout. The group is focusing on the protein fragments around the active site which are involved in the catalysis and is using experimental data from X-ray absorption spectroscopy and electron paramagnetic resonance to verify the computational results.
The group has now a much better understanding of how and when the molybdenum is involved in the catalysis. One of their conclusions is that the transfer of a hydroxide ion is involved in the catalysis rather than an oxygen atom as previously believed. This detailed analysis should help the development of inhibitors for the illness.
The Computational Chemistry Group uses the latest computer tools to probe and model complicated chemical changes. The rapid advances in computer technology mean that many of today's chemists design new molecules on a computer screen long before they turn to messy, hazardous, and costly real chemicals. As modern research chemists they can combine their experience with modern information technology to cut costs and develop new materials and processes faster. In collaboration with synthetic chemists, computer modelling can help identify the most favourable areas for study by providing insights into the basic molecular make up and reactivity of chemicals - and for dangerous or sensitive species, modelling is completely safe. Other projects currently under way at the new group are: