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METHODS. The NMR structure of Bcl-xL complexed with a portion of the BH3 region of its ligand Bak (PDB accession number 1BXL) (6) was used to generate a computational model of Bcl-2 complexed with a corresponding portion of its intracellular ligand Bax. The model was used in a 3-D computational search for non-peptide small molecules that disrupt Bcl-2/Bax interaction. Selected compounds were tested for their ability to inhibit binding of Eu 3+ -labelled Bax to Bcl-2 as measured by time-resolved fluorometry. Compounds with Ki values less than 50 µM were tested for their ability to induce apoptosis in Jurkat cells that overexpress Bcl-2 (Jurkat/Bcl-2 cells). The published Bcl-2 binding compound HA14-1 (7), was used as a control in the biochemical and cellular assays.

Stimulation of Apoptosis by Computationally Derived Small Molecules that Bind to BCL-2