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Опубликовано 2012-01-25 Опубликовано на SciPeople2012-02-11 13:16:03 ЖурналEuropean Journal of Medicinal Chemistry

Fragment-based design, docking, synthesis, biological evaluation and structure–activity relationships of 2-benzo/benzisothiazolimino–5–aryliden–4-thiazolidinones as cycloxygenase/lipoxygenase inhibitors
Eleftheriou P., Geronikaki A., Hadjipavlou-Litina D., Vicini P., Filz O., Filimonov D., Poroikov V., Chaudhaery S.S., Roy K.K., Saxena A. / Vladimir Poroikov
Eur. J. Med. Chem., 2012, 47 (1), 111-124.
Аннотация Balanced modulation of several targets is one of the current strategies for the treatment of multi-factorial diseases. Based on the knowledge of inflammation mechanisms, it was inferred that the balanced inhibition of cyclooxygenase-1/cyclooxygenase-2/lipoxygenase might be a promising approach for treatment of such a multifactorial disease state as inflammation. Detection of fragments responsible for interaction with enzyme’s binding site provides the basis for designing new molecules with increased affinity and selectivity. A new chemoinformatics approach was proposed and applied to create a fragment library that was used to design novel inhibitors of cycloxygenase-1/cycloxygenase-2/lipoxygenase enzymes. Potential binding sites were elucidated by docking. Synthesis of novel compounds, and the in vitro/in vivo biological testing confirmed the results of computational studies. The benzothiazolyl moiety was proved to be of great significance for developing more potent inhibitors.


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