Author/Editor     Gobec, Martina; Sosič, Izidor; Brus, Boris; Obreza, Aleš; Gobec, Stanislav; Mlinarič-Raščan, Irena
Title     Discovery of novel small-molecule compounds with selective cytotoxicity for Burkitt&x02BC;s lymphoma cells using 3D ligand-based virtual screening
Type     članek
Vol. and No.     Letnik 19, št. 11
Publication year     2014
Volume     str. 19209-19219
ISSN     1420-3049 - Molecules (Basel, Switzerland)
Language     eng
Abstract     We describe a ligand-based approach towards compounds with more specific targeting for Burkitt&x02BC;s lymphoma. Using three-dimensional ligand-based similarity searches and a previously described hit compound, we have identified six compounds that are chemically different but with similar spatial conformations. Biological evaluation revealed that one compound has better growth inhibition and improved selectivity towards Burkitt&x02BC;s lymphoma cells than the query compound. However, initial mechanism-of-action studies show a different target profile in comparison with the previous hit compound, which does not involve the inhibition of the proteasome or the NFŽB pathway. The data from this study provide a solid basis for further efforts in the search for selective agents against Burkitt&x02BC;s lymphoma.
Keywords     Burkitt&x02BC;s lymphoma
ligand-based
similarity search
selectivity