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Issue 6, 2012
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Discovery of novel morpholino–quinoxalines as PI3Kα inhibitors by pharmacophore-based screening

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Abstract

A pharmacophore model of PI3Kα inhibitors was built using the DiscoveryStudio 2.0 package. Pharmacophore-based screening (PBS) retrieved a series of novel morpholino–quinoxalines as PI3Kα inhibitors, as exemplified by 1a (PI3Kα IC50: 0.44 μM). All target compounds showed good in vitro cytotoxicity against tested human cell lines. A pharmacophore mapping analysis and docking study indicated that both the morpholino group and the sulfonyl group contributed significantly to the potent PI3Kα inhibitory activity and cytotoxicity of the compounds.

Graphical abstract: Discovery of novel morpholino–quinoxalines as PI3Kα inhibitors by pharmacophore-based screening

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Supplementary files

Publication details

The article was received on 09 Oct 2011, accepted on 03 Apr 2012 and first published on 04 Apr 2012


Article type: Concise Article
DOI: 10.1039/C2MD00255H
Med. Chem. Commun., 2012,3, 659-662

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    Discovery of novel morpholino–quinoxalines as PI3Kα inhibitors by pharmacophore-based screening

    P. Wu, Y. Su, X. Liu, J. Yan, Y. Ye, L. Zhang, J. Xu, S. Weng, Y. Li, T. Liu, X. Dong, M. Sun, B. Yang, Q. He and Y. Hu, Med. Chem. Commun., 2012, 3, 659
    DOI: 10.1039/C2MD00255H

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