Leads discovered by virtual screening

Computational screening of a 3D structure database of natural products was the starting point for the discovery of embelin, 34, isolated from the Japanese Ardisia herb [85]. Embelin binds the BIR3 domain of XIAP with an IC50 = 4.1 mM and NMR analysis confirms several key interactions with residues crucial for binding to SMAC and caspase-9. Embelin (25-50 mM) induces cell death and caspase-9 activation in PC-3 prostate cancer cells with high XIAP expression levels. In XIAP-transfected Jurkat cells, embelin (50 mM) reverses the protection afforded by overexpression of XIAP against etoposide-induced apoptosis.

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