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Molecules 2014, 19(11), 19209-19219; doi:10.3390/molecules191119209

Discovery of Novel Small-Molecule Compounds with Selective Cytotoxicity for Burkitt’s Lymphoma Cells Using 3D Ligand-Based Virtual Screening

University of Ljubljana, Faculty of Pharmacy, Aškerčeva cesta 7, Ljubljana 1000, Slovenia
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Received: 15 October 2014 / Revised: 6 November 2014 / Accepted: 11 November 2014 / Published: 19 November 2014
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Abstract

We describe a ligand-based approach towards compounds with more specific targeting for Burkitt’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’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 NFκB pathway. The data from this study provide a solid basis for further efforts in the search for selective agents against Burkitt’s lymphoma. View Full-Text
Keywords: Burkitt’s lymphoma; ligand-based; similarity search; selectivity Burkitt’s lymphoma; ligand-based; similarity search; selectivity
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Gobec, M.; Sosič, I.; Brus, B.; Obreza, A.; Gobec, S.; Mlinarič-Raščan, I. Discovery of Novel Small-Molecule Compounds with Selective Cytotoxicity for Burkitt’s Lymphoma Cells Using 3D Ligand-Based Virtual Screening. Molecules 2014, 19, 19209-19219.

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