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Chem Biol Drug Des. 2011 Sep;78(3):323-32. doi: 10.1111/j.1747-0285.2011.01164.x. Epub 2011 Aug 3.

Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design.

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1
Department of Chemistry & Biochemistry, University of California San Diego, 9500 Gilman Drive, Mail Code 0365, La Jolla, CA 92093, USA. jdurrant@ucsd.edu

Abstract

The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase. Serendipitously, we also found that several predicted farnesyl diphosphate synthase inhibitors were low-micromolar inhibitors of undecaprenyl diphosphate synthase. These results are of interest because farnesyl diphosphate synthase inhibitors are being pursued as both anti-infective and anticancer agents, and undecaprenyl diphosphate synthase inhibitors are antibacterial drug leads.

PMID:
21696546
PMCID:
PMC3155669
DOI:
10.1111/j.1747-0285.2011.01164.x
[Indexed for MEDLINE]
Free PMC Article
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