Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design.
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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.
SUBMITTER: Durrant JD
PROVIDER: S-EPMC3155669 | biostudies-literature |
REPOSITORIES: biostudies-literature
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