Article ID Journal Published Year Pages File Type
1373090 Bioorganic & Medicinal Chemistry Letters 2009 6 Pages PDF
Abstract

In the present work, we used virtual screening (VS) of the ZINC database of 2.5 million compounds to seek new PI3K inhibitory scaffolds. The VS flowchart implemented various filters, including a 3D-database screen, and extensive docking studies, to derive 89 derivatives that were experimentally assayed against the four PI3K isoforms. Seven compounds showed inhibitory activities between 1 and 100 μM, with four being sufficiently potent to constitute potential new scaffolds. The binding conformations of these four were analyzed to provide a rationalization of their activity profile.

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Physical Sciences and Engineering Chemistry Organic Chemistry
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