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Structural Basis for PPARs Activation by the Dual PPARα/γ Agonist Sanguinarine: A Unique Mode of Ligand Recognition
2021
Molecules
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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
2011
Cell Research
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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
2012
Diabetologia
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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
2015
Drug Design, Development and Therapy
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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
2015
Journal of Chemical Information and Modeling
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(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
2015
Food & Function
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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
2015
Molecular and Cellular Endocrinology
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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
2011
Biochimica et Biophysica Acta - Molecular Basis of Disease
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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
2015
Molecules
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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
2021
Molecules
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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
2022
Chemical Science
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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
2005
Expert opinion on therapeutic targets
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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
2009
Nature reviews. Drug discovery
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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
2019
Pharmaceuticals
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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
2010
Chemico-Biological Interactions
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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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