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Structural Basis for PPARs Activation by the Dual PPARα/γ Agonist Sanguinarine: A Unique Mode of Ligand Recognition

Siyu Tian, Rui Wang, Shuming Chen, Jialing He, Weili Zheng, Yong Li
2021 Molecules  
as a dual agonist of PPARα/γ.  ...  Sanguinarine is a natural product that is isolated from Sanguinaria Canadensis, a potential therapeutic agent for intervention in chronic diseases.  ...  Acknowledgments: We thank the staff at BL17U1, of the Shanghai Synchrotron Radiation Source, for assistance in data collection.  ... 
doi:10.3390/molecules26196012 pmid:34641558 pmcid:PMC8512631 fatcat:zix5elw4afhnldqvdzpmw3vcny

Revealing a steroid receptor ligand as a unique PPARγ agonist

Shengchen Lin, Ying Han, Yuzhe Shi, Hui Rong, Songyang Zheng, Shikan Jin, Shu-Yong Lin, Sheng-Cai Lin, Yong Li
2011 Cell Research  
We report here the identification of a steroid receptor ligand, RU-486, as an unexpected PPARγ agonist, thereby uncovering a novel signaling route for this steroid drug.  ...  , providing the molecular mechanisms for the discrimination of RU-486 from thiazolidinediones (TZDs) drugs.  ...  This work was supported by the National Institutes of Health Grant DK081757, and grants from the National Natural Science Foundation of China (31070646 and 30730025) and the Science Planning Program of  ... 
doi:10.1038/cr.2011.162 pmid:21986665 pmcid:PMC3257359 fatcat:cfhrgikr3fh5pnrlmvwlnglyeu

Identification of the antibiotic ionomycin as an unexpected peroxisome proliferator-activated receptor γ (PPARγ) ligand with a unique binding mode and effective glucose-lowering activity in a mouse model of diabetes

W. Zheng, X. Feng, L. Qiu, Z. Pan, R. Wang, S. Lin, D. Hou, L. Jin, Y. Li
2012 Diabetologia  
Methods We used AlphaScreen assay to screen for new PPARγ ligands from compound libraries.  ...  Crystal structure of PPARγ complexed with ionomycin revealed the unique binding mode of ionomycin, which elucidated the molecular mechanisms allowing the discrimination of ionomycin from TZDs.  ...  Acknowledgements We thank the staff at BL17U of the Shanghai Synchrotron Radiation Source for assistance in data collection.  ... 
doi:10.1007/s00125-012-2777-9 pmid:23178929 fatcat:2zhw2o2exfdgfm235oeawwlcjq

In silico approach for the discovery of new PPARγ modulators among plant-derived polyphenols

Encinar JA, Fernández-Ballester G, Galiano-Ibarra V, Micol V
2015 Drug Design, Development and Therapy  
of hPPARγ.  ...  Obesity and Nutrition, CIBERobn, Instituto de Salud Carlos III, Palma de Mallorca, SpainAbstract: Peroxisome proliferator-activated receptor gamma (PPARγ) is a well-characterized member of the PPAR family  ...  Pharmacophore-driven identification of PPARgamma agonists from natural sources. Harvey AL, Edrada-Ebel R, Quinn RJ. The re-emergence of natural products for drug discovery in the genomics era.  ... 
doaj:4ecb7f4cde774b5eb329de314186c723 fatcat:kiaf64n2xbbqvegve3jjc64pyy

Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled Receptors

Sirish Kaushik Lakkaraju, Wenbo Yu, E. Prabhu Raman, Alena V. Hershfeld, Lei Fang, Deepak A. Deshpande, Alexander D. MacKerell
2015 Journal of Chemical Information and Modeling  
(PPARγ) NRs and the metabotropic glutamate (mGluR) and β 2 -adreneric (β 2 AR) GPCRs.  ...  To determine free energies maps of functional groups of these LBPs, a Grand-Canonical Monte Carlo/Molecular Dynamics (GCMC/MD) strategy is combined with the Site Identification by Ligand Competitive Saturation  ...  simulations for PPARγ, mGluR, and β 2 AR; passage of ligand entry in PPARγ; list of selected ligands from VS of β 2 AR; binding modes of some known and shortlisted ligands from VS studies for the β 2  ... 
doi:10.1021/ci500729k pmid:25692383 pmcid:PMC4372819 fatcat:qd7sv5y5snhvvn7kqst73vqpiq

Polyacetylenes from carrots (Daucus carota) improve glucose uptake in vitro in adipocytes and myotubes

Rime B. El-Houri, Dorota Kotowska, Kathrine B. Christensen, Sumangala Bhattacharya, Niels Oksbjerg, Gerhard Wolber, Karsten Kristiansen, Lars P. Christensen
2015 Food & Function  
Falcarinol and falcarindiol isolated from a carrot extract stimulate glucose uptake in adipocytes and myotubes, and may represent scaffolds for novel partial PPARγ agonists.  ...  The unwanted side effects of TZDs have been linked to their behavior as full agonists of PPARγ. 6 PPARγ partial agonists on the other hand are compounds with diminished agonist efficacy that maintain  ...  and falcarindiol and residues Ser289, His323, His449 and/or Tyr473 from arm I of the LBD of PPARγ was predicted, which are typical for PPARγ full agonists. 29 The predicted binding modes of falcarindiol  ... 
doi:10.1039/c5fo00223k pmid:25970571 fatcat:rzveibkqqnbopprpmdphdrbc5q

Botanical compounds and their regulation of nuclear receptor action: The case of traditional Chinese medicine

Ling Li, François Bonneton, Xiao Yong Chen, Vincent Laudet
2015 Molecular and Cellular Endocrinology  
We also provided, when possible, examples from other traditional medicines. From these, we draw a parallel between TCMs and phytoestrogens or endocrine disrupting chemicals also acting via NR.  ...  We exemplified well-characterized TCM action mediated by NR such as steroid receptors (ER, GR, AR), metabolic receptors (PPAR, LXR, FXR, PXR, CAR) and RXR.  ...  Thanks to Thomas Iwema for his help in the determination of ligandbinding interactions for Fig. 5 .  ... 
doi:10.1016/j.mce.2014.10.028 pmid:25449417 fatcat:zbkk3y6bs5cx5hfqhzeqqqtjaa

PPARs are a unique set of fatty acid regulated transcription factors controlling both lipid metabolism and inflammation

Tamas Varga, Zsolt Czimmerer, Laszlo Nagy
2011 Biochimica et Biophysica Acta - Molecular Basis of Disease  
Intriguingly, the members of a subfamily of the nuclear receptors, the peroxisome proliferator-activated receptors (PPARs) are able to sense and interpret fatty acid signals derived from dietary lipids  ...  appropriate signals derived from lipid environment to the level of gene expression.  ...  The work in the authors' laboratory is supported by a grant from the Hungarian Scientific Research Fund (OTKA # NK72730) to L.N. T.V. is a recipient of a Marie Curie return fellowship.  ... 
doi:10.1016/j.bbadis.2011.02.014 pmid:21382489 pmcid:PMC3117990 fatcat:zj7owj76zjg7tdx4aijndp2pdm

Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases

Teresa Kaserer, Katharina Beck, Muhammad Akram, Alex Odermatt, Daniela Schuster
2015 Molecules  
Besides a general introduction to pharmacophore modeling and pharmacophore-based virtual screening, exemplary case studies from the field of short-chain dehydrogenase/reductase (SDR) research are presented  ...  Besides that, many pharmacophore modeling programs allow for the addition of steric constraints.  ...  Acknowledgments: We are grateful for financial support from the Austrian Science Fund (FWF, project P26782 "Safety of environmental chemicals".  ... 
doi:10.3390/molecules201219880 pmid:26703541 fatcat:ramke3iivbaefe7klnnaigu4ne

Automatic Identification of Analogue Series form Large Compound Data Sets: Methods and Applications

José Naveja, Martin Vogt
2021 Molecules  
They arise naturally in lead optimization efforts where analogues are explored based on one or a few core structures.  ...  These methods enable the efficient analysis of large data sets with hundreds of thousands or even millions of compounds and have spawned many related methodological developments.  ...  An SAR matrix identified from a data set of PPARα/γ agonists extracted from ChEMBL is shown. Each row represents an MMS.  ... 
doi:10.3390/molecules26175291 pmid:34500724 pmcid:PMC8433811 fatcat:wu6mnku37zb7fo2jz64viatf3u

Natural product drug discovery in the artificial intelligence era

Fernanda I Saldivar-Gonzalez, Victor Daniel Aldas-Bulos, José Luis Medina-Franco, Fabien Plisson
2022 Chemical Science  
Natural products (NPs) are primarily recognized as privileged structures to interact with protein drug targets.  ...  A total of eight displayed moderate-high and selective agonistic activity towards PPAR𝛼 or PPARγ activation assays.  ...  One of their hits, the moderate yet selective PPARγ agonist compound 8 is a derivative of truxillic acid. 236 In 2016, Sun and coworkers constructed five inductive logic programming (ILP) models to predict  ... 
doi:10.1039/d1sc04471k pmid:35282622 pmcid:PMC8827052 fatcat:jyfupubc2bgb7p4v6b62apgtfq

Neuroinflammation: a potential therapeutic target

Jeffrey M Craft, D Martin Watterson, Linda J Van Eldik
2005 Expert opinion on therapeutic targets  
However, the de novo development of new classes of therapeutics based on targeting selective aspects of glia activation pathways and glia-mediated pathophysiologies, versus targeting pathways of quantitative  ...  The increased appreciation of the importance of glial cell-propagated inflammation (termed 'neuroinflammation') in the progression of pathophysiology for diverse neurodegenerative diseases, has heightened  ...  Acknowledgements The research in the authors' laboratories is supported by funds from the Institute for the Study of Aging and from NIH grants R37 AG13939, R01 AG20243, P01 AG21184, and R01 NS47586.  ... 
doi:10.1517/14728222.9.5.887 pmid:16185146 fatcat:cribr3j3dzbptfo2zft7bwjjjq

Soluble epoxide hydrolase as a therapeutic target for cardiovascular diseases

John D. Imig, Bruce D. Hammock
2009 Nature reviews. Drug discovery  
trials of sEHIs has highlighted the therapeutic potential of these agents.  ...  Eicosanoids Lipid mediators that are derived from the 20-carbon-atom arachidonic acid or a similar fatty acid. Olefin bond A double bond that links carbon atoms in an unsaturated hydrocarbon.  ...  receptor-γ (PPARγ) 21, 24, 26, 27 .  ... 
doi:10.1038/nrd2875 pmid:19794443 pmcid:PMC3021468 fatcat:iyp6caf6snghtmcjxrrrsc767i

Sugar-Lowering Drugs for Type 2 Diabetes Mellitus and Metabolic Syndrome—Review of Classical and New Compounds: Part-I

Vieira, Souto, Sánchez-López, Machado, Severino, Jose, Santini, Fortuna, García, Silva, Souto
2019 Pharmaceuticals  
Diabetes mellitus (DM) is a metabolic disorder characterized by chronic hyperglycemia together with disturbances in the metabolism of carbohydrates, proteins and fat, which in general results from an insulin  ...  an emerging interest in natural compounds (e.g., essential oils and other secondary plant metabolites, namely, flavonoid-rich compounds) as a novel approach for prevention, management and/or treatment  ...  Conflicts of Interest: The authors declare no conflict of interest.  ... 
doi:10.3390/ph12040152 pmid:31658729 pmcid:PMC6958392 fatcat:s6fnipdmlre3vof2qkbsx7m3xq

Rational quantitative structure–activity relationship (RQSAR) screen for PXR and CAR isoform-specific nuclear receptor ligands

Ann M. Dring, Linnea E. Anderson, Saima Qamar, Matthew A. Stoner
2010 Chemico-Biological Interactions  
Distinct differences in agonist versus inverse agonist/antagonist effects were seen in 49 compounds that had some ligand effect on at least one receptor and 18 that had effects on all three receptors;  ...  Ligand screens for these receptors so far have typically focused on steroid hormone analogs with pharmacophore-based approaches, only to find relatively few new hits.  ...  Acknowledgments Funding for this work was provided by a sub-award from the Rhode Island Institutional Development Award  ... 
doi:10.1016/j.cbi.2010.09.018 pmid:20869355 pmcid:PMC2997817 fatcat:4fhnged4cbdhhn7nanzvniqvfq
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