Non-Bisphosphonate Inhibitors of Isoprenoid Biosynthesis Identified via Computer-Aided Drug Design

Jacob D. Durrant, Rong Cao, Alemayehu A. Gorfe, Wei Zhu, Jikun Li, Anna Sankovsky, Eric Oldfield, J. Andrew Mccammon

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish (US)
Pages (from-to)323-332
Number of pages10
JournalChemical Biology and Drug Design
Issue number3
StatePublished - Sep 2011


  • Dehydrosqualene synthase
  • Farnesyl diphosphate synthase
  • Isoprenoid biosynthesis
  • Molecular dynamics
  • Presqualene diphosphate
  • Squalene synthase
  • Undecaprenyl diphosphate synthase
  • Virtual screening

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Pharmacology
  • Drug Discovery
  • Organic Chemistry


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