Publications by authors named "Kenneth A Jacobson"

100Publications

Purinergic Signaling: Impact of GPCR Structures on Rational Drug Design.

ChemMedChem 2020 Aug 16. Epub 2020 Aug 16.

Laboratory of Bioorganic Chemistry, National Institute of Diabetes & Digestive & Kidney Diseases, National Institutes of Health, Bethesda, MD 20892, USA.

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http://dx.doi.org/10.1002/cmdc.202000465DOI Listing
August 2020

Tribute to Prof. Geoffrey Burnstock: transition of purinergicsignaling to drug discovery.

Purinergic Signal 2020 Aug 14. Epub 2020 Aug 14.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Rm. B1A-19, Bldg. 8A, 9000 Rockville Pike, Bethesda, MD, 20892, USA.

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http://dx.doi.org/10.1007/s11302-020-09717-yDOI Listing
August 2020

Exploration of Alternative Scaffolds for P2Y Receptor Antagonists Containing a Biaryl Core.

J Med Chem 2020 Sep 6;63(17):9563-9589. Epub 2020 Aug 6.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States.

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http://dx.doi.org/10.1021/acs.jmedchem.0c00745DOI Listing
September 2020

Design and in vivo activity of A adenosine receptor agonist prodrugs.

Purinergic Signal 2020 Jul 27. Epub 2020 Jul 27.

Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bldg. 8A, Rm. B1A-19, 9000 Rockville Pike, Bethesda, MD, 20892-0810, USA.

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http://dx.doi.org/10.1007/s11302-020-09715-0DOI Listing
July 2020

P2Y Receptor Antagonists Reverse Chronic Neuropathic Pain in a Mouse Model.

ACS Med Chem Lett 2020 Jun 30;11(6):1281-1286. Epub 2020 Apr 30.

Department of Pharmacology and Physiology and the Henry and Amelia Nasrallah Center for Neuroscience, Saint Louis University School of Medicine, 1402 South Grand Boulevard, St. Louis, Missouri 63104, United States.

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http://dx.doi.org/10.1021/acsmedchemlett.0c00115DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7294700PMC
June 2020

In Silico Drug Design for Purinergic GPCRs: Overview on Molecular Dynamics Applied to Adenosine and P2Y Receptors.

Biomolecules 2020 May 26;10(6). Epub 2020 May 26.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892, USA.

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http://dx.doi.org/10.3390/biom10060812DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7356333PMC
May 2020

Chronic Morphine-Induced Changes in Signaling at the A Adenosine Receptor Contribute to Morphine-Induced Hyperalgesia, Tolerance, and Withdrawal.

J Pharmacol Exp Ther 2020 Aug 20;374(2):331-341. Epub 2020 May 20.

Department of Pharmacology and Physiology and Henry and Amelia Nasrallah Center for Neuroscience, Saint Louis University School of Medicine, St. Louis, Missouri (T.M.D., Z.C., D.S.); Department of Pharmacology, University of Arizona College of Medicine, Tucson, Arizona (T.M.L.-M., T.W.V.); Discipline of Physiology, Institute for Photonics and Advanced Sensing, ARC Centre of Excellence for Nanoscale BioPhotonics, University of Adelaide, Adelaide, Australia (V.S., M.R.H.); Department of Clinical and Experimental Medicine and Pharmacology, University of Messina, Messina, Italy (E.E., S.C.); Departments of Comparative Biology and Experimental Medicine and Physiology and Pharmacology, Hotchkiss Brain Institute, University of Calgary, Calgary, Canada (R.D., C.F., T.T.); Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland (D.K.T., K.A.J.); and Department of Anesthesiology, University of California San Diego, La Jolla, California (G.J.B.)

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http://dx.doi.org/10.1124/jpet.120.000004DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7372916PMC
August 2020

Adenosine A receptor antagonists: from caffeine to selective non-xanthines.

Br J Pharmacol 2020 May 18. Epub 2020 May 18.

Department of Cell and Molecular Biology, Science for Life Laboratory, Uppsala University, Uppsala, Sweden.

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http://dx.doi.org/10.1111/bph.15103DOI Listing
May 2020

Allosteric Antagonism of the A Adenosine Receptor by a Series of Bitopic Ligands.

Cells 2020 May 12;9(5). Epub 2020 May 12.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892, USA.

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http://dx.doi.org/10.3390/cells9051200DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7290864PMC
May 2020

Peptide-Liganded G Protein-Coupled Receptors as Neurotherapeutics.

ACS Pharmacol Transl Sci 2020 Apr 18;3(2):190-202. Epub 2020 Mar 18.

Department of Physiology, Autonomous University of Mexico (UNAM), Mexico City 04510, Mexico.

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http://dx.doi.org/10.1021/acsptsci.0c00017DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7155190PMC
April 2020

Adenosine-Related Mechanisms in Non-Adenosine Receptor Drugs.

Cells 2020 Apr 13;9(4). Epub 2020 Apr 13.

Diabetes, Endocrinology and Obesity Branch, National Institute of Diabetes and Digestive and Kidney Diseases, NIH, Bethesda, MD 20892, USA.

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http://dx.doi.org/10.3390/cells9040956DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7226956PMC
April 2020

Assessment of biased agonism at the A adenosine receptor using β-arrestin and miniGα recruitment assays.

Biochem Pharmacol 2020 Jul 26;177:113934. Epub 2020 Mar 26.

Laboratory of Toxicology, Department of Bioanalysis, Faculty of Pharmaceutical Sciences, Ghent University, Campus Heymans, Ottergemsesteenweg 460, B-9000 Ghent, Belgium. Electronic address:

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http://dx.doi.org/10.1016/j.bcp.2020.113934DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7382964PMC
July 2020

Treatment of chronic neuropathic pain: purine receptor modulation.

Pain 2020 07;161(7):1425-1441

Department of Pharmacology and Physiology, Henry and Amelia Nasrallah Center for Neuroscience, Saint Louis University School of Medicine, St. Louis, MO, United States.

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http://dx.doi.org/10.1097/j.pain.0000000000001857DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7305993PMC
July 2020

Update of P2Y receptor pharmacology: IUPHAR Review 27.

Br J Pharmacol 2020 Jun 6;177(11):2413-2433. Epub 2020 Apr 6.

Pharmaceutical Institute, Department of Pharmaceutical and Medicinal Chemistry, University of Bonn, Bonn, Germany.

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http://dx.doi.org/10.1111/bph.15005DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7205808PMC
June 2020

Adenosine A-A Receptor-Receptor Interaction: Contribution to Guanosine-Mediated Effects.

Cells 2019 12 13;8(12). Epub 2019 Dec 13.

Unitat de Farmacologia, Departament de Patologia i Terapèutica Experimental, Facultat de Medicina i Ciències de la Salut, IDIBELL, Universitat de Barcelona, 08907 L'Hospitalet de Llobregat, Spain.

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http://dx.doi.org/10.3390/cells8121630DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6953045PMC
December 2019

Conjugable A adenosine receptor antagonists for the development of functionalized ligands and their use in fluorescent probes.

Eur J Med Chem 2020 Jan 22;186:111886. Epub 2019 Nov 22.

Dipartimento di Scienze Chimiche e Farmaceutiche, Università Degli Studi di Trieste, Via Licio Giorgeri 1, 34127, Trieste, Italy.

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http://dx.doi.org/10.1016/j.ejmech.2019.111886DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7199890PMC
January 2020

A adenosine receptor activation mechanisms: molecular dynamics analysis of inactive, active, and fully active states.

J Comput Aided Mol Des 2019 11 22;33(11):983-996. Epub 2019 Nov 22.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, 20892, USA.

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http://dx.doi.org/10.1007/s10822-019-00246-4DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7001149PMC
November 2019

A Adenosine Receptor and Cancer.

Int J Mol Sci 2019 Oct 17;20(20). Epub 2019 Oct 17.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892-0810, USA.

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http://dx.doi.org/10.3390/ijms20205139DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6829478PMC
October 2019

Survey of ribose ring pucker of signaling nucleosides and nucleotides.

Nucleosides Nucleotides Nucleic Acids 2020 28;39(1-3):322-341. Epub 2019 Aug 28.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes & Digestive & Kidney Diseases, National Institutes of Health, Bethesda, MD, USA.

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http://dx.doi.org/10.1080/15257770.2019.1658115DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7047539PMC
August 2019

Pyrazolo[4,3-][1,2,4]triazolo[1,5-]pyrimidines to develop functionalized ligands to target adenosine receptors: fluorescent ligands as an example.

Medchemcomm 2019 Jul 18;10(7):1094-1108. Epub 2019 Feb 18.

Department of Chemical and Pharmaceutical Sciences , University of Trieste , Via Licio Giorgeri 1 , 34127 Trieste , Italy . Email:

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http://dx.doi.org/10.1039/c9md00014cDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644567PMC
July 2019

Evidence for the Interaction of A Adenosine Receptor Agonists at the Drug-Binding Site(s) of Human P-glycoprotein (ABCB1).

Mol Pharmacol 2019 08 24;96(2):180-192. Epub 2019 May 24.

Laboratory of Cell Biology, Center for Cancer Research, National Cancer Institute (B.A., S.R.D., M.M., S.V., S.V.A.), and Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases (D.K.T., K.A.J.), National Institutes of Health, Bethesda, Maryland

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http://dx.doi.org/10.1124/mol.118.115295DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6608608PMC
August 2019

Deficiency of adenosine deaminase 2 triggers adenosine-mediated NETosis and TNF production in patients with DADA2.

Blood 2019 07 23;134(4):395-406. Epub 2019 Apr 23.

Systemic Autoimmunity Branch, Intramural Research Program, National Institute of Arthritis and Musculoskeletal and Skin Diseases, National Institutes of Health, Bethesda, MD.

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http://dx.doi.org/10.1182/blood.2018892752DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6659253PMC
July 2019

Historical and Current Adenosine Receptor Agonists in Preclinical and Clinical Development.

Front Cell Neurosci 2019 28;13:124. Epub 2019 Mar 28.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, United States.

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http://dx.doi.org/10.3389/fncel.2019.00124DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6447611PMC
March 2019

Structure-Activity Relationship of Purine and Pyrimidine Nucleotides as Ecto-5'-Nucleotidase (CD73) Inhibitors.

J Med Chem 2019 04 21;62(7):3677-3695. Epub 2019 Mar 21.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases , National Institutes of Health , Bethesda , Maryland 20892 , United States.

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http://dx.doi.org/10.1021/acs.jmedchem.9b00164DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6526958PMC
April 2019

Physiology and effects of nucleosides in mice lacking all four adenosine receptors.

PLoS Biol 2019 03 1;17(3):e3000161. Epub 2019 Mar 1.

Diabetes, Endocrinology, and Obesity Branch, National Institute of Diabetes and Digestive and Kidney Diseases, NIH, Bethesda, Maryland, United States of America.

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http://dx.doi.org/10.1371/journal.pbio.3000161DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6415873PMC
March 2019

Structure Activity Relationship of 4-Amino-2-thiopyrimidine Derivatives as Platelet Aggregation Inhibitors.

Med Chem 2019 ;15(8):863-872

Unità di Medicina III, Azienda Ospedaliera San Paolo, Dipartimento di Scienze della Salute, Università di Milano, Via di Rudinì 8, I-20142 Milano, Italy.

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http://dx.doi.org/10.2174/1573406415666190208124534DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6778720PMC
December 2019

Editorial: Purinergic Pharmacology.

Front Pharmacol 2019 23;10:21. Epub 2019 Jan 23.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, United States.

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http://dx.doi.org/10.3389/fphar.2019.00021DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6351471PMC
January 2019

Structure activity relationship of 2-arylalkynyl-adenine derivatives as human A adenosine receptor antagonists.

Medchemcomm 2018 Nov 18;9(11):1920-1932. Epub 2018 Oct 18.

Molecular Recognition Section , Laboratory of Bioorganic Chemistry , National Institute of Diabetes and Digestive and Kidney Diseases , National Institutes of Health , Bldg. 8A, Rm. B1A-19, NIH, NIDDK, LBC , Bethesda , Maryland 20892-0810 , USA . Email: ; ; Tel: +301 496 9024.

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http://dx.doi.org/10.1039/c8md00317cDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6256369PMC
November 2018

Repurposing of a Nucleoside Scaffold from Adenosine Receptor Agonists to Opioid Receptor Antagonists.

ACS Omega 2018 Oct 4;3(10):12658-12678. Epub 2018 Oct 4.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, 9000 Rockville Pike, Bethesda, Maryland 20892, United States.

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http://pubs.acs.org/doi/10.1021/acsomega.8b01237
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http://dx.doi.org/10.1021/acsomega.8b01237DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6210068PMC
October 2018

Preclinical Evaluation of the First Adenosine A Receptor Partial Agonist Radioligand for Positron Emission Tomography Imaging.

J Med Chem 2018 11 13;61(22):9966-9975. Epub 2018 Nov 13.

Laboratory of Neuroimaging , National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health , Bethesda , Maryland 20892-1013 , United States.

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http://dx.doi.org/10.1021/acs.jmedchem.8b01009DOI Listing
November 2018

Probing structure-activity relationship in β-arrestin2 recruitment of diversely substituted adenosine derivatives.

Biochem Pharmacol 2018 12 4;158:103-113. Epub 2018 Oct 4.

Laboratory of Toxicology, Department of Bioanalysis, Faculty of Pharmaceutical Sciences, Ghent University, Campus Heymans, Ottergemsesteenweg 460, B-9000 Ghent, Belgium. Electronic address:

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https://linkinghub.elsevier.com/retrieve/pii/S00062952183041
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http://dx.doi.org/10.1016/j.bcp.2018.10.003DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6530469PMC
December 2018

Activation of basal forebrain purinergic P2 receptors promotes wakefulness in mice.

Sci Rep 2018 Jul 16;8(1):10730. Epub 2018 Jul 16.

Psychiatry, VA Boston Healthcare System and Harvard Medical School, West Roxbury, MA, USA.

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http://dx.doi.org/10.1038/s41598-018-29103-4DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6048041PMC
July 2018

Extrinsic Tryptophans as NMR Probes of Allosteric Coupling in Membrane Proteins: Application to the A Adenosine Receptor.

J Am Chem Soc 2018 07 20;140(26):8228-8235. Epub 2018 Jun 20.

Department of Integrative Structural and Computational Biology , The Scripps Research Institute , 10550 North Torrey Pines Road , La Jolla , California 92037 , United States.

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http://dx.doi.org/10.1021/jacs.8b03805DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6192543PMC
July 2018

Remote control of movement disorders using a photoactive adenosine A receptor antagonist.

J Control Release 2018 08 31;283:135-142. Epub 2018 May 31.

Unitat de Farmacologia, Departament Patologia i Terapéutica Experimental, IDIBELL, Universitat de Barcelona, L'Hospitalet de Llobregat, Spain; Institut de Neurociències, Universitat de Barcelona, Spain. Electronic address:

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http://dx.doi.org/10.1016/j.jconrel.2018.05.033DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6098950PMC
August 2018

Structure-Guided Modification of Heterocyclic Antagonists of the P2Y Receptor.

J Med Chem 2018 06 16;61(11):4860-4882. Epub 2018 May 16.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases , National Institutes of Health , Bethesda , Maryland 20892 , United States.

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http://dx.doi.org/10.1021/acs.jmedchem.8b00168DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6428052PMC
June 2018

Activation of adenosine A or A receptors causes hypothermia in mice.

Neuropharmacology 2018 09 13;139:268-278. Epub 2018 Mar 13.

Diabetes, Endocrinology, and Obesity Branch, National Institute of Diabetes and Digestive and Kidney Diseases, NIH, Bethesda, MD 20892, USA. Electronic address:

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http://dx.doi.org/10.1016/j.neuropharm.2018.02.035DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6067974PMC
September 2018

Pyrimidine Nucleotides Containing a (S)-Methanocarba Ring as P2Y Receptor Agonists.

Medchemcomm 2017 Oct 6;8(10):1897-1908. Epub 2017 Sep 6.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892 USA.

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http://xlink.rsc.org/?DOI=C7MD00397H
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http://dx.doi.org/10.1039/C7MD00397HDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5798474PMC
October 2017

Structural Connection between Activation Microswitch and Allosteric Sodium Site in GPCR Signaling.

Structure 2018 02 27;26(2):259-269.e5. Epub 2018 Jan 27.

Departments of Biological Sciences and Chemistry, Bridge Institute, USC Michelson Center, University of Southern California, 1002 West Childs Way, Los Angeles, CA 90089, USA. Electronic address:

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http://dx.doi.org/10.1016/j.str.2017.12.013DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5810373PMC
February 2018

Purinergic Signaling in Mast Cell Degranulation and Asthma.

Front Pharmacol 2017 22;8:947. Epub 2017 Dec 22.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, United States.

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http://dx.doi.org/10.3389/fphar.2017.00947DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5744008PMC
December 2017

A binding kinetics study of human adenosine A receptor agonists.

Biochem Pharmacol 2018 07 3;153:248-259. Epub 2018 Jan 3.

Division of Medicinal Chemistry, LACDR, Leiden University, The Netherlands. Electronic address:

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http://dx.doi.org/10.1016/j.bcp.2017.12.026DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5959751PMC
July 2018

Allosteric Coupling of Drug Binding and Intracellular Signaling in the A Adenosine Receptor.

Cell 2018 01 28;172(1-2):68-80.e12. Epub 2017 Dec 28.

Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA 92037, USA; Skaggs Institute of Chemical Biology, The Scripps Research Institute, La Jolla, CA 92037, USA. Electronic address:

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http://dx.doi.org/10.1016/j.cell.2017.12.004DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5766378PMC
January 2018

Bitopic fluorescent antagonists of the A adenosine receptor based on pyrazolo[4,3-][1,2,4]triazolo[1,5-]pyrimidin-5-amine functionalized congeners.

Medchemcomm 2017 Aug 22;8(8):1659-1667. Epub 2017 Jun 22.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bldg. 8A, Rm. B1A-19, Bethesda, MD 20892-0810, USA.

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http://dx.doi.org/10.1039/C7MD00247EDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5729930PMC
August 2017

On the G protein-coupling selectivity of the native A adenosine receptor.

Biochem Pharmacol 2018 05 7;151:201-213. Epub 2017 Dec 7.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, NIDDK, National Institutes of Health, 9000 Rockville Pike, Bethesda, MD 20892, USA. Electronic address:

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http://dx.doi.org/10.1016/j.bcp.2017.12.003DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5899946PMC
May 2018

Breakthrough in GPCR Crystallography and Its Impact on Computer-Aided Drug Design.

Methods Mol Biol 2018 ;1705:45-72

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bldg. 8A, Rm. B1A-19, Bethesda, MD, 20892, USA.

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http://dx.doi.org/10.1007/978-1-4939-7465-8_3DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5859332PMC
July 2018

Demystifying P2Y Receptor Ligand Recognition through Docking and Molecular Dynamics Analyses.

J Chem Inf Model 2017 12 28;57(12):3104-3123. Epub 2017 Nov 28.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health , Bethesda, Maryland 20892, United States.

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http://dx.doi.org/10.1021/acs.jcim.7b00528DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5953180PMC
December 2017

Species differences and mechanism of action of A adenosine receptor allosteric modulators.

Purinergic Signal 2018 03 23;14(1):59-71. Epub 2017 Nov 23.

Department of Pharmacology and Toxicology, Medical College of Wisconsin, 8701 Watertown Plank Road, Milwaukee, WI, 53226, USA.

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http://link.springer.com/10.1007/s11302-017-9592-1
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http://dx.doi.org/10.1007/s11302-017-9592-1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5842153PMC
March 2018

Purinergic drug targets for gastrointestinal disorders.

Curr Opin Pharmacol 2017 12 14;37:131-141. Epub 2017 Nov 14.

Department of Anesthesiology, The Wexner Medical Center at The Ohio State University, 226 Tzagournis Medical Research Facility, 420W 12th Ave, Columbus, OH, USA.

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http://dx.doi.org/10.1016/j.coph.2017.10.011DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5859324PMC
December 2017

Distinct Signaling Patterns of Allosteric Antagonism at the P2Y Receptor.

Mol Pharmacol 2017 11 1;92(5):613-626. Epub 2017 Sep 1.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland

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http://dx.doi.org/10.1124/mol.117.109660DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5635520PMC
November 2017

Polypharmacology of N-(3-Iodobenzyl)adenosine-5'-N-methyluronamide (IB-MECA) and Related A Adenosine Receptor Ligands: Peroxisome Proliferator Activated Receptor (PPAR) γ Partial Agonist and PPARδ Antagonist Activity Suggests Their Antidiabetic Potential.

J Med Chem 2017 09 28;60(17):7459-7475. Epub 2017 Aug 28.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health , Bethesda, Maryland 20892-0810, United States.

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http://dx.doi.org/10.1021/acs.jmedchem.7b00805DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5956890PMC
September 2017

Polypharmacology of conformationally locked methanocarba nucleosides.

Drug Discov Today 2017 12 3;22(12):1782-1791. Epub 2017 Aug 3.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes & Digestive & Kidney Diseases, National Institutes of Health, Bldg 8A, Rm B1A-19, Bethesda, MD 20892-0810, USA.

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http://dx.doi.org/10.1016/j.drudis.2017.07.013DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5705437PMC
December 2017

A Adenosine Receptors as Modulators of Inflammation: From Medicinal Chemistry to Therapy.

Med Res Rev 2018 07 6;38(4):1031-1072. Epub 2017 Jul 6.

Department of Medical Sciences, Pharmacology Section, University of Ferrara, Via Fossato di Mortara 17/19, 44121, Ferrara, Italy.

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http://dx.doi.org/10.1002/med.21456DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5756520PMC
July 2018

Highly selective A3 adenosine receptor agonists relieve chronic neuropathic pain.

Expert Opin Ther Pat 2017 08 20;27(8):967. Epub 2017 Jun 20.

b Laboratory of Bioorganic Chemistry, National Institute of Diabetes & Digestive & Kidney Diseases , National Institutes of Health , Bethesda , MD , USA.

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http://dx.doi.org/10.1080/13543776.2017.1341018DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5605777PMC
August 2017

Scaffold Repurposing of Nucleosides (Adenosine Receptor Agonists): Enhanced Activity at the Human Dopamine and Norepinephrine Sodium Symporters.

J Med Chem 2017 04 20;60(7):3109-3123. Epub 2017 Mar 20.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health , Bethesda, Maryland 20892, United States.

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http://dx.doi.org/10.1021/acs.jmedchem.7b00141DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5501184PMC
April 2017

Structural Probing and Molecular Modeling of the A₃ Adenosine Receptor: A Focus on Agonist Binding.

Molecules 2017 Mar 11;22(3). Epub 2017 Mar 11.

Molecular Recognition Section (MRS), Laboratory of Bioorganic Chemistry, National Institutes of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MA 20892, USA.

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http://dx.doi.org/10.3390/molecules22030449DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5471610PMC
March 2017

Structure-Based Scaffold Repurposing for G Protein-Coupled Receptors: Transformation of Adenosine Derivatives into 5HT/5HT Serotonin Receptor Antagonists.

J Med Chem 2016 12 9;59(24):11006-11026. Epub 2016 Dec 9.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health , Bethesda, Maryland 20892, United States.

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http://dx.doi.org/10.1021/acs.jmedchem.6b01183DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5201133PMC
December 2016

Hypothermia in mouse is caused by adenosine A and A receptor agonists and AMP via three distinct mechanisms.

Neuropharmacology 2017 03 30;114:101-113. Epub 2016 Nov 30.

Diabetes, Endocrinology, and Obesity Branch, National Institute of Diabetes and Digestive and Kidney Diseases, NIH, Bethesda, MD 20892, USA. Electronic address:

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http://dx.doi.org/10.1016/j.neuropharm.2016.11.026DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5183552PMC
March 2017

Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists.

ACS Chem Biol 2016 10 22;11(10):2763-2772. Epub 2016 Aug 22.

Science for Life Laboratory, Department of Medicinal Chemistry, BMC, Uppsala University , P.O. Box 574, SE-751 23 Uppsala, Sweden.

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http://dx.doi.org/10.1021/acschembio.6b00357DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5207038PMC
October 2016

Ocular Purine Receptors as Drug Targets in the Eye.

J Ocul Pharmacol Ther 2016 10 30;32(8):534-547. Epub 2016 Aug 30.

2 Departments of Physiology and Medicine, University of Pennsylvania Perelman School of Medicine , Philadelphia, Pennsylvania.

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http://dx.doi.org/10.1089/jop.2016.0090DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5069731PMC
October 2016

Inherited dysfunctional platelet P2Y receptor mutations associated with bleeding disorders.

Hamostaseologie 2016 Nov 4;36(4):279-283. Epub 2016 Aug 4.

Katharina Machura, University Medical Center, Freiburg - Department of Pediatrics and Adolescent Medicine, Breisacher-Str. 66, 79106 Freiburg, Germany, Tel. +49/(0)761/27 06 37 10, E-mail:

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http://dx.doi.org/10.5482/HAMO-16-03-0010DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5099093PMC
November 2016

UDP-glucose promotes neutrophil recruitment in the lung.

Purinergic Signal 2016 12 15;12(4):627-635. Epub 2016 Jul 15.

Marsico Lung Institute/Cystic Fibrosis Research Center, University of North Carolina School of Medicine, 6007 Thurston-Bowles Building, CB 7248, Chapel Hill, NC, 27599-7248, USA.

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http://dx.doi.org/10.1007/s11302-016-9524-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5124001PMC
December 2016

South (S)- and North (N)-Methanocarba-7-Deazaadenosine Analogues as Inhibitors of Human Adenosine Kinase.

J Med Chem 2016 07 13;59(14):6860-77. Epub 2016 Jul 13.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health , Bldg. 8A, Rm. B1A-19, Bethesda, Maryland 20892-0810, United States.

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http://dx.doi.org/10.1021/acs.jmedchem.6b00689DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5032833PMC
July 2016

Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists.

J Med Chem 2016 07 22;59(13):6149-68. Epub 2016 Jun 22.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health , Bethesda, Maryland 20892-0810, United States.

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http://dx.doi.org/10.1021/acs.jmedchem.6b00044DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4947982PMC
July 2016

Structure-Activity Analysis of Biased Agonism at the Human Adenosine A3 Receptor.

Mol Pharmacol 2016 07 2;90(1):12-22. Epub 2016 May 2.

Drug Discovery Biology, Monash Institute of Pharmaceutical Sciences and Department of Pharmacology, Monash University, Parkville, Victoria, Australia (J.-A.B., A.T.N.N., K.J.G., A.C., L.T.M); and Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Disease, National Institutes of Health, Bethesda, Maryland (S.P., D.K.T., K.A.J)

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http://dx.doi.org/10.1124/mol.116.103283DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4931866PMC
July 2016

Characterization of Polyamidoamino (PAMAM) Dendrimers Using In-Line Reversed Phase LC Electrospray Ionization Mass Spectrometry.

Anal Methods 2016 Jan 7;8(2):263-269. Epub 2015 Dec 7.

Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, USA.

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http://dx.doi.org/10.1039/C5AY01995HDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4792036PMC
January 2016

On the selectivity of the Gαq inhibitor UBO-QIC: A comparison with the Gαi inhibitor pertussis toxin.

Biochem Pharmacol 2016 May 5;107:59-66. Epub 2016 Mar 5.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, NIDDK, National Institutes of Health, 9000 Rockville Pike, Bethesda, MD 20892, USA. Electronic address:

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http://dx.doi.org/10.1016/j.bcp.2016.03.003DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4839537PMC
May 2016

Purine (N)-Methanocarba Nucleoside Derivatives Lacking an Exocyclic Amine as Selective A3 Adenosine Receptor Agonists.

J Med Chem 2016 Apr 18;59(7):3249-63. Epub 2016 Feb 18.

Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health , Building 8A, Room B1A-19, Bethesda, Maryland 20892-0810, United States.

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http://dx.doi.org/10.1021/acs.jmedchem.5b01998DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4970510PMC
April 2016

Rigid Adenine Nucleoside Derivatives as Novel Modulators of the Human Sodium Symporters for Dopamine and Norepinephrine.

J Pharmacol Exp Ther 2016 Apr 26;357(1):24-35. Epub 2016 Jan 26.

VA Portland Health Care System, Research Service (R&D-22), and Departments of Psychiatry and Behavioral Neuroscience, Oregon Health and Science University, Portland, Oregon (A.J., A.J.E.); and Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland (D.K.T., K.A.J.).

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http://dx.doi.org/10.1124/jpet.115.229666DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4809312PMC
April 2016

Medicinal chemistry of adenosine, P2Y and P2X receptors.

Neuropharmacology 2016 05 12;104:31-49. Epub 2015 Dec 12.

PharmaCenter Bonn, Pharmaceutical Institute, Pharmaceutical Chemistry I, University of Bonn, Bonn, Germany.

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http://dx.doi.org/10.1016/j.neuropharm.2015.12.001DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4871727PMC
May 2016

Peripheral Adenosine A3 Receptor Activation Causes Regulated Hypothermia in Mice That Is Dependent on Central Histamine H1 Receptors.

J Pharmacol Exp Ther 2016 Feb 25;356(2):474-82. Epub 2015 Nov 25.

Diabetes, Endocrinology, and Obesity Branch (J.L.C., C.X., R.A.P., M.L.R.), Molecular Recognition Section, Laboratory of Bioorganic Chemistry (D.K.T., K.A.J.), and Mouse Metabolism Core (O.G.), National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland; and Department of Pharmacological and Physiological Science, Saint Louis University School of Medicine, St. Louis, Missouri (Z.C., D.S.)

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http://dx.doi.org/10.1124/jpet.115.229872DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4746492PMC
February 2016

Design, synthesis, pharmacological characterization of a fluorescent agonist of the P2Y₁₄ receptor.

Bioorg Med Chem Lett 2015 Nov 10;25(21):4733-4739. Epub 2015 Aug 10.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892, USA. Electronic address:

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http://dx.doi.org/10.1016/j.bmcl.2015.08.021DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4607650PMC
November 2015

New paradigms in GPCR drug discovery.

Biochem Pharmacol 2015 Dec 8;98(4):541-55. Epub 2015 Aug 8.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bldg. 8A, Rm. B1A-19, Bethesda, Maryland 20892, USA. Electronic address:

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http://dx.doi.org/10.1016/j.bcp.2015.08.085DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4967540PMC
December 2015

Structure-Based Design, Synthesis by Click Chemistry and Activity of Highly Selective A Adenosine Receptor Agonists.

Medchemcomm 2015;6:555-563

Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892 USA.

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http://dx.doi.org/10.1039/C4MD00571FDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4517612PMC
January 2015

Metabolic mapping of A3 adenosine receptor agonist MRS5980.

Biochem Pharmacol 2015 Sep 23;97(2):215-23. Epub 2015 Jul 23.

Laboratory of Metabolism, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD 20892, USA. Electronic address:

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http://dx.doi.org/10.1016/j.bcp.2015.07.007DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4581425PMC
September 2015

Modeling ligand recognition at the P2Y12 receptor in light of X-ray structural information.

J Comput Aided Mol Des 2015 Aug 21;29(8):737-56. Epub 2015 Jul 21.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bldg. 8A, Rm. B1A-19, LBC, NIH, NIDDK, Bethesda, MD, 20892-0810, USA.

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http://dx.doi.org/10.1007/s10822-015-9858-zDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4536181PMC
August 2015

Rigidified A3 Adenosine Receptor Agonists: 1-Deazaadenine Modification Maintains High in Vivo Efficacy.

ACS Med Chem Lett 2015 Jul 20;6(7):804-8. Epub 2015 May 20.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health , Bethesda, Maryland 20892-0810, United States.

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http://dx.doi.org/10.1021/acsmedchemlett.5b00150DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4499829PMC
July 2015

Efficient, large-scale synthesis and preclinical studies of MRS5698, a highly selective A3 adenosine receptor agonist that protects against chronic neuropathic pain.

Purinergic Signal 2015 Sep 27;11(3):371-87. Epub 2015 Jun 27.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, 20892, USA.

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http://dx.doi.org/10.1007/s11302-015-9459-2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4529848PMC
September 2015

John Daly Lecture: Structure-guided Drug Design for Adenosine and P2Y Receptors.

Comput Struct Biotechnol J 2015 16;13:286-98. Epub 2014 Oct 16.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892 USA.

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http://dx.doi.org/10.1016/j.csbj.2014.10.004DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4423517PMC
May 2015

Lighting up G protein-coupled purinergic receptors with engineered fluorescent ligands.

Neuropharmacology 2015 Nov 16;98:58-67. Epub 2015 Apr 16.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, 20892 Bethesda, USA. Electronic address:

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http://dx.doi.org/10.1016/j.neuropharm.2015.04.001DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4608850PMC
November 2015

Molecular modeling of the human P2Y14 receptor: A template for structure-based design of selective agonist ligands.

Bioorg Med Chem 2015 Jul 21;23(14):4056-64. Epub 2015 Mar 21.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bldg. 8A, Rm. B1A-19, Bethesda, MD 20892-0810, USA. Electronic address:

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http://dx.doi.org/10.1016/j.bmc.2015.03.042DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4468048PMC
July 2015

Nucleotides Acting at P2Y Receptors: Connecting Structure and Function.

Mol Pharmacol 2015 Aug 2;88(2):220-30. Epub 2015 Apr 2.

Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institutes of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland (K.A.J., S.P., Z.-G.G., E.K.); The Bridge Institute, Dana and David Dornsife School of Letters, Arts, and Sciences, University of Southern California, Los Angeles, California (V.K., R.C.S.); and Chinese Academy of Sciences Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China (B.W., Q.Z.).

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http://dx.doi.org/10.1124/mol.114.095711DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4518082PMC
August 2015

Two disparate ligand-binding sites in the human P2Y1 receptor.

Nature 2015 Apr 30;520(7547):317-21. Epub 2015 Mar 30.

CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Pudong, Shanghai 201203, China.

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http://dx.doi.org/10.1038/nature14287DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4408927PMC
April 2015

Renal intercalated cells sense and mediate inflammation via the P2Y14 receptor.

PLoS One 2015 23;10(3):e0121419. Epub 2015 Mar 23.

Center for Systems Biology, Massachusetts General Hospital/Harvard Medical School, Boston, Massachusetts, United States of America; Program in Membrane Biology/Nephrology Division, Massachusetts General Hospital/Harvard Medical School, Boston, Massachusetts, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0121419PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4370445PMC
February 2016