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

  • Author(s): Durrant, Jacob D;
  • Cao, Rong;
  • Gorfe, Alemayehu A;
  • Zhu, Wei;
  • Li, Jikun;
  • Sankovsky, Anna;
  • Oldfield, Eric;
  • McCammon, J Andrew
  • et al.
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.

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