Literature DB >> 19328688

Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist.

Song Feng1, Minmin Yang, Zhenshan Zhang, Zhanguo Wang, Di Hong, Hans Richter, Gregory Martin Benson, Konrad Bleicher, Uwe Grether, Rainer E Martin, Jean-Marc Plancher, Bernd Kuhn, Markus Georg Rudolph, Li Chen.   

Abstract

According to the docking studies and the analysis of a co-crystal structure of GW4064 with FXR, a series of 3-aryl heterocyclic isoxazole analogs were designed and synthesized. N-Oxide pyridine analog (7b) was identified as a promising FXR agonist with potent binding affinity and good efficacy, supporting our hypothesis that through an additional hydrogen bond interaction between the pyridine substituent of isoxazole analogs and Tyr373 and Ser336 of FXR, binding affinity and functional activity could be improved.

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Year:  2009        PMID： 19328688     DOI： 10.1016/j.bmcl.2009.03.008

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


  15 in total

1.  Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning.

Authors:  Daniel Merk; Francesca Grisoni; Kay Schaller; Lukas Friedrich; Gisbert Schneider
Journal:  ChemistryOpen       Date:  2018-10-02       Impact factor: 2.911

2.  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

3.  Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016.

Authors:  Xavier Fradera; Andreas Verras; Yuan Hu; Deping Wang; Hongwu Wang; James I Fells; Kira A Armacost; Alejandro Crespo; Brad Sherborne; Huijun Wang; Zhengwei Peng; Ying-Duo Gao
Journal:  J Comput Aided Mol Des       Date:  2017-09-14       Impact factor: 3.686

4.  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

5.  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

6.  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

7.  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

Review 8.  FXR signaling in the enterohepatic system.

Authors:  Tsutomu Matsubara; Fei Li; Frank J Gonzalez
Journal:  Mol Cell Endocrinol       Date:  2012-05-17       Impact factor: 4.102

9.  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

10.  Pharmacophore-based discovery of FXR-agonists. Part II: identification of bioactive triterpenes from Ganoderma lucidum.

Authors:  Ulrike Grienke; Judit Mihály-Bison; Daniela Schuster; Taras Afonyushkin; Markus Binder; Shu-hong Guan; Chun-ru Cheng; Gerhard Wolber; Hermann Stuppner; De-an Guo; Valery N Bochkov; Judith M Rollinger
Journal:  Bioorg Med Chem       Date:  2011-09-29       Impact factor: 3.641
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