2. Academic Validation
  3. In silico design and synthesis of piperazine-1-pyrrolidine-2,5-dione scaffold-based novel malic enzyme inhibitors

In silico design and synthesis of piperazine-1-pyrrolidine-2,5-dione scaffold-based novel malic enzyme inhibitors

  • Bioorg Med Chem Lett. 2006 Feb;16(3):525-8. doi: 10.1016/j.bmcl.2005.10.065.
Y John Zhang 1,  Zhaolin Wang,  Dennis Sprous,  Roustem Nabioullin
Affiliations

Affiliation

  • 1 Cytrx Laboratories, One Innovation Drive, Worcester, MA 01605, USA. [email protected]
PMID: 16288866 DOI: 10.1016/j.bmcl.2005.10.065
Abstract

Fragment-based virtual library design and virtual screening have been conducted against malic Enzyme (ME) homology model. Several scaffolds have been identified as promising motifs to target ME's NADP binding site. One small focused library has been synthesized and tested against ME. Several compounds from this library have shown sub-micromolar inhibitory activity against malic Enzyme.

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