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Optimising inhibitors of trypanothione reductase - a computational and combinatorial approach to drug-like molecules

Reference	B13024
Principal Investigator / Supervisor	Professor Mark Bradley
Co-Investigators / Co-Supervisors	Professor Jonathan Essex
Institution	University of Southampton
Department	Sch of Chemistry
Funding type	Research
Value (£)	196,731
Status	Completed
Type	Research Grant
Start date	01/07/2000
End date	01/10/2002
Duration	27 months

Abstract

Computational and combinatorial chemistries are powerful and synergistic tools. Using modelling and combinatorial chemistries we will predict, design and synthesise new potent inhibitors of trypanothione reductase. Studies will include: (i) Docking of known inhibitors and the calculation of binding constants together with full kinetic analysis of existing inhibitors to correlate theory and experiment. (ii) The preparation of a new generation of compounds, based on our existing inhibitors and modelling studies to enable more medicinally relevant compounds to be prepared. (iii) Solid phase combinatorial synthesis of compounds for optimisation screens against trypanothione reductase and whole parasites. (iv) Screening of compounds in vitro and the most potent in vivo and (v) Determination of a full SAR of the inhibitor set.

Summary

unavailable

Committee	Closed Committee - Biomolecular Sciences (BMS)
Research Topics	X – not assigned to a current Research Topic
Research Priority	X – Research Priority information not available
Research Initiative	X - not in an Initiative
Funding Scheme	X – not Funded via a specific Funding Scheme

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