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- W2033193018 abstract "We applied an improved virtual screening scheme combining ligand-centric and receptor-centric methods for the identification of a new series of PPARγ agonists known as (β-carboxyethyl)-rhodanine derivatives which include a thiazolidin-based core structure, 2-thioxo-thiazolidine-4-one. An in vitro assay confirmed the nanomolar binding affinity in one of the (β-carboxyethyl)-rhodanine derivatives, SP1818. It showed a PPARγ agonistic activity similar to that of a known PPARγ drug, pioglitazone, in a cell-based transactivation assay. Furthermore, the structure–activity relationships of the rhodanine derivatives were investigated through comparative molecular field analysis. We also characterized the inconsistency between the in vitro binding affinity and cell-based transactivation ability by using a set of property-based molecular descriptors. The binding mode analysis provided new insight concerning their agonistic effect on PPARγ." @default.
- W2033193018 created "2016-06-24" @default.
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- W2033193018 date "2010-01-01" @default.
- W2033193018 modified "2023-10-17" @default.
- W2033193018 title "Identification of (β-carboxyethyl)-rhodanine derivatives exhibiting peroxisome proliferator-activated receptor γ activity" @default.
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- W2033193018 doi "https://doi.org/10.1016/j.ejmech.2009.09.042" @default.
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