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. © 2011 John Wiley & Sons A/S.

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Durrant, J. D., Cao, R., Gorfe, A. A., Zhu, W., Li, J., Sankovsky, A., … Mccammon, J. A. (2011). Non-Bisphosphonate Inhibitors of Isoprenoid Biosynthesis Identified via Computer-Aided Drug Design. Chemical Biology and Drug Design, 78(3), 323–332. https://doi.org/10.1111/j.1747-0285.2011.01164.x

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