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© Structural Dynamics Of Macromolecules
The structure of a bacterial analog of the nicotinic receptor (one color per subunit) inserted into the cell membrane (grey and orange). A representation of the volume accessible to ions is shown in yellow.
Publication : Journal of enzyme inhibition and medicinal chemistry

Database searching for thymidine and thymidylate kinase inhibitors using three-dimensional structure-based methods

Scientific Fields
Diseases
Organisms
Applications
Technique

Published in Journal of enzyme inhibition and medicinal chemistry - 01 Jun 2002

Manallack DT, Pitt WR, Herdewijn P, Balzarini J, De Clercq E, Sanderson MR, Sohi M, Wien F, Munier-Lehmann H, Haouz A, Delarue M

Link to Pubmed [PMID] – 12443042

J Enzyme Inhib Med Chem 2002 Jun;17(3):167-74

Structure-based drug design methods were used to search for novel inhibitors of herpes simplex virus type 1 (HSV-1) thymidine kinase and Mycobacterium tuberculosis thymidylate kinase. The method involved the use of crystal structure complexes to guide database searching for potential inhibitors. A number of weak inhibitors of HSV-2 were identified, one of which was found to inhibit HSV-1 TK and HSV-1 TK-deficient viral strains. Each compound tested against M. tuberculosis thymidylate kinase was found to have some activity. The best of these compounds was only 4.6-fold less potent than 3′-azido-3′-deoxythymidine-5′-monophosphate (AZTMP). This study demonstrates the utility of structure-based drug design methods in the search for novel enzyme inhibitors.

https://www.ncbi.nlm.nih.gov/pubmed/12443042