2. Academic Validation
  3. The rational design of a novel potent analogue of the 5'-AMP-activated protein kinase inhibitor compound C with improved selectivity and cellular activity

The rational design of a novel potent analogue of the 5'-AMP-activated protein kinase inhibitor compound C with improved selectivity and cellular activity

  • Bioorg Med Chem Lett. 2010 Nov 15;20(22):6394-9. doi: 10.1016/j.bmcl.2010.09.088.
Fouzia Machrouhi 1,  Nouara Ouhamou,  Keith Laderoute,  Joy Calaoagan,  Marina Bukhtiyarova,  Paula J Ehrlich,  Anthony E Klon
Affiliations

Affiliation

  • 1 Ansaris, Four Valley Square, 512 East Township Line Rd, Blue Bell, PA 19422, United States.
PMID: 20932747 DOI: 10.1016/j.bmcl.2010.09.088
Abstract

We have designed and synthesized analogues of compound C, a non-specific inhibitor of 5'-AMP-activated protein kinase (AMPK), using a computational fragment-based drug design (FBDD) approach. Synthesizing only twenty-seven analogues yielded a compound that was equipotent to compound C in the inhibition of the human AMPK (hAMPK) α2 subunit in the heterotrimeric complex in vitro, exhibited significantly improved selectivity against a subset of relevant kinases, and demonstrated enhanced cellular inhibition of AMPK.

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