Literature DB >> 21134747

Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes.

Hans G F Richter1, Gregory M Benson, Denise Blum, Evelyne Chaput, Song Feng, Christophe Gardes, Uwe Grether, Peter Hartman, Bernd Kuhn, Rainer E Martin, Jean-Marc Plancher, Markus G Rudolph, Franz Schuler, Sven Taylor, Konrad H Bleicher.   

Abstract

Herein we describe the synthesis and structure activity relationship of a new class of FXR agonists identified from a high-throughput screening campaign. Further optimization of the original hits led to molecules that were highly active in an LDL-receptor KO model for dyslipidemia. The most promising candidate is discussed in more detail.
Copyright © 2010 Elsevier Ltd. All rights reserved.

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Year:  2010        PMID： 21134747     DOI： 10.1016/j.bmcl.2010.11.039

Source DB:  PubMed          Journal:  Bioorg Med Chem Lett        ISSN： 0960-894X            Impact factor:   2.823


  19 in total

Review 1.  Chemistry and biology of multicomponent reactions.

Authors:  Alexander Dömling; Wei Wang; Kan Wang
Journal:  Chem Rev       Date:  2012-03-22       Impact factor: 60.622

2.  Conformational dynamics of human FXR-LBD ligand interactions studied by hydrogen/deuterium exchange mass spectrometry: insights into the antagonism of the hypolipidemic agent Z-guggulsterone.

Authors:  Liping Yang; David Broderick; Yuan Jiang; Victor Hsu; Claudia S Maier
Journal:  Biochim Biophys Acta       Date:  2014-06-18

3.  Differential regulation of bile acid and cholesterol metabolism by the farnesoid X receptor in Ldlr -/- mice versus hamsters.

Authors:  Christophe Gardès; Evelyne Chaput; Andreas Staempfli; Denise Blum; Hans Richter; G Martin Benson
Journal:  J Lipid Res       Date:  2013-02-21       Impact factor: 5.922

4.  D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

Authors:  Zied Gaieb; Shuai Liu; Symon Gathiaka; Michael Chiu; Huanwang Yang; Chenghua Shao; Victoria A Feher; W Patrick Walters; Bernd Kuhn; Markus G Rudolph; Stephen K Burley; Michael K Gilson; Rommie E Amaro
Journal:  J Comput Aided Mol Des       Date:  2017-12-04       Impact factor: 3.686

5.  Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort.

Authors:  Ying-Duo Gao; Yuan Hu; Alejandro Crespo; Deping Wang; Kira A Armacost; James I Fells; Xavier Fradera; Hongwu Wang; Huijun Wang; Brad Sherborne; Andreas Verras; Zhengwei Peng
Journal:  J Comput Aided Mol Des       Date:  2017-10-06       Impact factor: 3.686

6.  Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2.

Authors:  Christina Athanasiou; Sofia Vasilakaki; Dimitris Dellis; Zoe Cournia
Journal:  J Comput Aided Mol Des       Date:  2017-11-08       Impact factor: 3.686

7.  Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2.

Authors:  Matthew P Baumgartner; David A Evans
Journal:  J Comput Aided Mol Des       Date:  2017-11-10       Impact factor: 3.686

8.  Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2.

Authors:  Veronica Salmaso; Mattia Sturlese; Alberto Cuzzolin; Stefano Moro
Journal:  J Comput Aided Mol Des       Date:  2017-08-24       Impact factor: 3.686

9.  Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations.

Authors:  Edithe Selwa; Eddy Elisée; Agustin Zavala; Bogdan I Iorga
Journal:  J Comput Aided Mol Des       Date:  2017-09-02       Impact factor: 3.686

10.  CDOCKER and λ-dynamics for prospective prediction in D₃R Grand Challenge 2.

Authors:  Xinqiang Ding; Ryan L Hayes; Jonah Z Vilseck; Murchtricia K Charles; Charles L Brooks
Journal:  J Comput Aided Mol Des       Date:  2017-09-07       Impact factor: 3.686
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