| EPSRC Reference: |
GR/N39968/01 |
| Title: |
CATALYSING PHOSPHATE ESTER HYDROLYSIS |
| Principal Investigator: |
Wilkie, Dr J |
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| Department: |
School of Chemistry |
| Organisation: |
University of Birmingham |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
12 July 2001 |
Ends: |
11 January 2005 |
Value (£): |
62,106
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| Chemicals |
Pharmaceuticals and Biotechnology |
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Summary on Grant Application Form |
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There are a number of mechanisms available for the hydrolysis of phosphate esters, favoured by different conditions, with differing means of catalysis and very different reaction pathways. An understanding of the many factors that influence the favouring of a particular mechanism and its catalysis is essential to the exploitation of this reaction, whether it is in the design of new catalysts to render toxic phosphate esters harmless, or in the design of transition state analogues to inhibit particular phosphatases in cells. We will use computational methods (B3LYP/6-31+g) to determine the inherent, gas-phase, reaction pathways for the various mechanisms and, subsequently, to calculate the effect on transition state structure and barrier heights of the various functional groups seen in both synthetic and enzyme catalysts. In particular, we will explore the relationship between metal ions and surrounding functional groups and look to improve the efficiency of current organo-metallic catalysts. We will use the results of our calculations to build functionality into the macrocycle to enhance the catalytic effect of the metal ion. Finally, the result of this work will feed into our ongoing collaboration with Professor Gani in the design of selective phosphatase inhibitors.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.bham.ac.uk |