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Cover Picture: Identification of a Potent Inhibitor of Human Dual-Specific Phosphatase, VHR, from Computer-Aided and NMR-Based Screening to Cellular Effects (ChemBioChem 17/2007)
The cover picture shows a potent and competitive inhibitor, (glucosamine-aminoethoxy)triphenyltin (GATPT), of the dual-specific human vaccinia H1-related phosphatase (VHR). This inhibitor was successfully identified from a compound library, by combining a virtual- and NMR-based ligand-screening strategy. The putative binding mode provides structural insights into the ligand-binding mechanism. These results demonstrate that this screening strategy can be employed in the early stage of drug discovery to find inhibitors with novel structures and also to gain insights into their binding mode. The cellular effects of GATPT on phosphorylation of ERK and JNK and cell-cycle progression are reported. Details of the screening, modeling, and functional experiments are in the article by Y. Shi, J. Wu et al. on p. 2092 ff.