Discovery of New Non-Steroidal Farnesoid X Receptor Modulators Through 3D Shape Similarity Search and Structure-Based Virtual Screening

2014 ◽  
Vol 85 (4) ◽  
pp. 481-487 ◽  
Author(s):  
Lei Wang ◽  
Pei Si ◽  
Yayun Sheng ◽  
Yingjie Chen ◽  
Ping Wan ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Similarity Search ◽  
Farnesoid X Receptor ◽  
Shape Similarity ◽  
3D Shape ◽  
Receptor Modulators

Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening

2012 ◽  
Vol 52 (5) ◽  
pp. 1103-1113 ◽  
Author(s):  
Guoping Hu ◽  
Guanglin Kuang ◽  
Wen Xiao ◽  
Weihua Li ◽  
Guixia Liu ◽  
...  
Keyword(s):  
Performance Evaluation ◽  
Virtual Screening ◽  
Shape Similarity ◽  
3D Shape

Identification of novel farnesoid X receptor modulators using a combined ligand- and structure-based virtual screening

MedChemComm ◽  
2013 ◽  
Vol 4 (6) ◽  
pp. 920 ◽  
Author(s):  
Janosch Achenbach ◽  
Matthias Gabler ◽  
Ramona Steri ◽  
Manfred Schubert-Zsilavecz ◽  
Ewgenij Proschak
Keyword(s):  
Virtual Screening ◽  
Farnesoid X Receptor ◽  
Receptor Modulators

scholarly journals Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning

ChemistryOpen ◽  
2018 ◽  
Vol 8 (1) ◽  
pp. 7-14 ◽  
Author(s):  
Daniel Merk ◽  
Francesca Grisoni ◽  
Kay Schaller ◽  
Lukas Friedrich ◽  
Gisbert Schneider
Keyword(s):  
Machine Learning ◽  
Farnesoid X Receptor ◽  
Ensemble Machine Learning ◽  
Receptor Modulators

Farnesoid X receptor modulators 2014-present: a patent review

2018 ◽  
Vol 28 (5) ◽  
pp. 351-364 ◽  
Author(s):  
Valentina Sepe ◽  
Eleonora Distrutti ◽  
Stefano Fiorucci ◽  
Angela Zampella
Keyword(s):  
Farnesoid X Receptor ◽  
Patent Review ◽  
Receptor Modulators

Peptide Similarity Search Based and Virtual Screening Based Strategies to Identify Small Molecules to Inhibit CarD–RNAP Interaction in M. tuberculosis

2018 ◽  
Vol 25 (2) ◽  
pp. 697-709 ◽  
Author(s):  
V. G. Shanmuga Priya ◽  
Priya Swaminathan ◽  
Uday M. Muddapur ◽  
Prayagraj M. Fandilolu ◽  
Rishikesh S. Parulekar ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecules ◽  
Similarity Search

Synthesis and comparative assessment of bile acid C3-hydroxyl stereoisomers as farnesoid X receptor modulators

2020 ◽  
Vol 73 ◽  
pp. S300-S301
Author(s):  
Tarek Moustafa ◽  
Alex Zaufel ◽  
Sandra van de Wiel ◽  
Günter Fauler ◽  
Peter Fickert ◽  
...  
Keyword(s):  
Bile Acid ◽  
Comparative Assessment ◽  
Farnesoid X Receptor ◽  
Receptor Modulators

scholarly journals Introduction of Nonacidic Side Chains on 6-Ethylcholane Scaffolds in the Identification of Potent Bile Acid Receptor Agonists with Improved Pharmacokinetic Properties

Molecules ◽  
2019 ◽  
Vol 24 (6) ◽  
pp. 1043 ◽  
Author(s):  
Claudia Finamore ◽  
Giuliana Baronissi ◽  
Silvia Marchianò ◽  
Francesco Di Leva ◽  
Adriana Carino ◽  
...  
Keyword(s):  
Bile Acid ◽  
Metabolic Disorders ◽  
Farnesoid X Receptor ◽  
Pharmacological Characterization ◽  
Acid Receptor ◽  
Pharmacokinetic Properties ◽  
Docking Calculations ◽  
Bile Acid Receptor ◽  
Receptor Modulators

As a cellular bile acid sensor, farnesoid X receptor (FXR) and the membrane G-coupled receptor (GPBAR1) participate in maintaining bile acid, lipid, and glucose homeostasis. To date, several selective and dual agonists have been developed as promising pharmacological approach to metabolic disorders, with most of them possessing an acidic conjugable function that might compromise their pharmacokinetic distribution. Here, guided by docking calculations, nonacidic 6-ethyl cholane derivatives have been prepared. In vitro pharmacological characterization resulted in the identification of bile acid receptor modulators with improved pharmacokinetic properties.

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