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Bioorg Med Chem Lett. 2010 Oct 1;20(19):5807-10. doi: 10.1016/j.bmcl.2010.07.131. Epub 2010 Aug 3.

Novel pyrrole- and 1,2,3-triazole-based 2,3-oxidosqualene cyclase inhibitors.

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  • 1Institute of Microbial Chemistry, Tokyo, 3-14-23 Kamiosaki, Shinagawa-ku, Tokyo 141-0021, Japan.


Pyrrole- and 1,2,3-triazole-based 2,3-oxidosqualene cyclase (OSC) inhibitors 3 and 4 were discovered by conducting a virtual screening, a docking study based on the crystallographic structure of OSC, and biological assays. The hit rate of the assays was increased by establishing appropriate substructural filters in the virtual screening stage. Amide derivatives of 8 and 12 preserved the inhibitory activity of parent compound 3, which provided a reasonable starting point for further structure-activity-relationship (SAR) studies on related compounds.

Copyright © 2010 Elsevier Ltd. All rights reserved.

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