상세 보기
- Choi, Jiwon;
- Ko, Yoonae;
- Lee, Hui Sun;
- Park, Yun Sun;
- Yang, Young;
- ... Yoon, Sukjoon
WEB OF SCIENCE
31SCOPUS
36초록
We applied an improved virtual screening scheme combining ligand-centric and receptor-centric methods for the identification of a new series of PPAR gamma agonists known as (beta-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 (beta-carboxyethyl)-rhodanine derivatives, SP1818. It showed a PPAR gamma agonistic activity similar to that of a known PPAR gamma 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 PPAR gamma. (C) 2009 Elsevier Masson SAS. All rights reserved.
키워드
- 제목
- Identification of (beta-carboxyethyl)-rhodanine derivatives exhibiting peroxisome proliferator-activated receptor gamma activity
- 저자
- Choi, Jiwon; Ko, Yoonae; Lee, Hui Sun; Park, Yun Sun; Yang, Young; Yoon, Sukjoon
- 발행일
- 2010-01
- 유형
- Article
- 권
- 45
- 호
- 1
- 페이지
- 193 ~ 202