Sundriyal, Sandeep ; Viswanad, Bhoomi ; Bharathy, Elumalai ; Ramarao, Poduri ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2008) New PPARγ ligands based on 2-hydroxy-1,4-naphthoquinone: Computer-aided design, synthesis, and receptor-binding studies Bioorganic & Medicinal Chemistry Letters, 18 (11). pp. 3192-3195. ISSN 0960-894X
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Official URL: http://doi.org/10.1016/j.bmcl.2008.04.072
Related URL: http://dx.doi.org/10.1016/j.bmcl.2008.04.072
Abstract
FlexX-based molecular docking study was employed to identify 2-hydroxy-1,4-naphthoquinone as a new ‘acidic head group’ for the design of a novel series of PPARγ ligands. To provide the proof of concept, designed molecules were synthesized and evaluated in a standard radioligand-binding assay. Out of eight molecules, four were found to bind to the murine PPARγ with IC50 ranging from 0.2 to 56.2 μM as compared to standard pioglitazone, with IC50 of 0.7 μM.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V. |
| Keywords: | Pparγ; Glitazones; Docking; Computer-aided Drug Design; Rosiglitazone; Farglitazar; 2-hydroxy-1,4-naphthoquinone. |
| ID Code: | 116573 |
| Deposited On: | 12 Apr 2021 10:16 |
| Last Modified: | 12 Apr 2021 10:16 |
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