Molecular Recognition Section, Division of Intramural Research : NIDDK : National Institutes of Health
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Selected Publications

Kim, Y., Hechler, B., Klutz, A., Gachet, C., Jacobson, K.A. Toward multivalent signaling across G protein-coupled receptors from poly(amidoamine) dendrimers. Bioconjugate Chem., in press, doi: 10.1021/bc700327u. [Entrez]

Ivanov, A.A., Wang, B., Klutz, A.M., Chen, V., Gao, Z.G., Jacobson, K.A. Probing distal regions of the A2B adenosine receptor by quantitative structure - activity relationship modeling of known and novel agonists. J. Med. Chem., in press.

Adachi, H., Palaniappan, K.K., Ivanov, A.A., Bergman, N., Gao, Z.G., Jacobson, K.A. Structure-activity relationships of 2,N6,5'-substituted adenosine derivatives with potent activity at the A2B adenosine receptor. J. Med. Chem., 2007, 50:1810-1827. [Entrez]

Ivanov, A.A., Ko, H., Cosyn, L., Maddileti, S., Besada, P., Fricks, I., Costanzi, S., Harden, T.K., Van Calenbergh, S., Jacobson, K.A. Molecular modeling of the human P2Y2 receptor and design of a selective agonist, 2'-amino-2'-deoxy-2-thio-UTP. J. Med. Chem., 2007, 50:1166-1176. [Entrez]

Ko, H., Fricks, I., Ivanov, A.A., Harden, T.K., Jacobson, K.A. Structure activity relationship of uridine 5'-diphosphoglucose (UDP-glucose) analogues as agonists of the human P2Y14 receptor. J. Med. Chem., 2007, 50:2030-2039. [Entrez]

Besada, P., Shin, D.H., Costanzi, S., Ko, H.J., Mathe, C., Gagneron, J., Gosselin, G., Maddileti, S., Harden, T.K., Jacobson, K.A. Structure activity relationship of uridine 5'-diphosphate analogues at the human P2Y6 receptor. J. Med. Chem., 2006, 49:5532-5543. [Entrez]

Costanzi, S., Tikhonova, I.G., Ohno, M., Roh, E.J., Joshi, B.V., Colson, A.-O., Houston, D., Maddileti, S., Harden, T.K., Jacobson, K.A. P2Y1 antagonists: combining receptor-based modeling and QSAR for a quantitative prediction of the biological activity based on consensus scoring. J. Med. Chem., 2007, 50:3229-3241. [Entrez]

Kim, S.K., Jacobson, K.A. Three-dimensional quantitative structure-activity relationship of nucleosides acting at the A3 adenosine receptor: Analysis of binding and relative efficacy. J. Chem. Inf. Model., 2007, 47:1225-1233. [Entrez]

Jacobson, K.A., Gao, Z.G., Liang, B.T. Neoceptors: Reengineering GPCRs to recognize tailored ligands. Trends Pharmacol. Sci., 2007, 28:111-116. [Entrez]

Ivanov, A.A., Costanzi, S., Jacobson, K.A. Defining the nucleotide binding sites of P2Y receptors using rhodopsin-based homology modeling. J. Comput. Aided Mol. Des., 2006 20:417-426. [Entrez]

Jacobson, K.A., Gao, Z.G. Adenosine receptors as therapeutic targets. Nature Rev. Drug Disc., 2006, 5:247-264. [Entrez]

Joshi, B.V., Moon, H.R., Fettinger, J.C., Marquez, V.E., Jacobson, K.A. A new synthetic route to (N)-methanocarba nucleosides designed as A3 adenosine receptor agonists. J. Org. Chem., 2005, 70:439-447. [Entrez]

Jacobson, K.A., Ohno, M., Duong, H.T., Kim, S.K., Tchilibon, S., Cesnek, M., Holy, A., Gao, Z.G. A neoceptor approach to unraveling microscopic interactions between the human A2A adenosine receptor and its agonists. Chemistry and Biology, 2005, 12:237-247. [Entrez]

Cattaneo, M., Lecchi, A., Joshi, B.V., Ohno, M., Besada, P., Tchilibon, S., Lombardi, R., Bischofberger, N., Harden, T.K., Jacobson, K.A. Antiaggregatory activity in human platelets of potent antagonists of the P2Y1 receptor. Biochem. Pharmacol., 2004, 68:1995-2002. [Entrez]

Kim, S.K., Gao, Z.-G., Van Rompaey, P., Gross, A.S., Chen, A., Van Calenbergh, S., Jacobson, K.A. Modeling the adenosine receptors: Comparison of the binding domains of A2A agonists and antagonists. J. Med. Chem., 2003, 46:4847-4859. [Entrez]

Kim, H.S., Ravi, R.G., Marquez, V.E., Maddileti, S., Wihlborg, A.-K., Erlinge, D., Malmsj?, M., Boyer, J.L., Harden, T.K., and Jacobson, K.A. Methanocarba modification of uracil and adenine nucleotides: High potency of Northern ring conformation at P2Y1, P2Y2, or P2Y4 and P2Y11, but not P2Y6 receptors, J. Med. Chem., 2002, 45:208-218. [Entrez]

Jacobson, K.A., Gao, Z.G., Chen, A., Barak, D., Kim, S.A., Lee, K., Link, A., van Rompaey, P., van Calenbergh, S., and Liang, B.T. Neoceptor concept based on molecular complementarity in GPCRs: A mutant adenosine A3 receptor with selectively enhanced affinity for amine-modified nucleosides, J. Med. Chem., 2001, 44:4125-4136. [Entrez]

Jacobson, K.A., Xie, R., Young, L., Chang, L., and Liang, B.T. A novel pharmacological approach to treating cardiac ischemia: binary conjugates of A1 and A3 adenosine receptor agonists. J. Biol. Chem., 2000, 275:30272-30279. [Entrez]

Jacobson, K.A, Ji, X.-d., Li, A.H., Melman, N., Siddiqui, M.A., Shin, K.J., Marquez, V.E., and Ravi, R.G. Methanocarba analogues of purine nucleosides as potent and selective adenosine receptor agonists. J. Med. Chem., 2000, 43:2196-2203. [Entrez]

Nandanan, E., Jang, S.Y., Moro, S., Kim, H., Siddiqui, M.A., Russ, P., Marquez, V.E., Busson, R., Herdewijn, P., Harden, T.K., Boyer, J.L., and Jacobson, K.A. Synthesis, biological activity, and molecular modeling of ribose-modified adenosine bisphosphate analogues as P2Y1 receptor ligands. J. Med. Chem., 2000, 43:829-842. [Entrez]

Moro, S., Hoffmann, C., and Jacobson, K.A. Role of the extracellular loops of G protein-coupled receptors in ligand recognition: A molecular modeling study of the human P2Y1 receptor. Biochemistry, 1999, 38:3498-3507. [Entrez]

Liang, B.T. and Jacobson, K.A. A physiological role of the adenosine A3 receptor: sustained cardioprotection. Proc. Natl. Acad. Sci. USA, 1998, 95:6995-6999. [Entrez]

Jacobson, K.A., Park, K.S., Jiang, J.-l., Kim, Y.-C., Olah, M.E., Stiles, G.L., and Ji, X.d. Pharmacological characterization of novel A3 adenosine receptor-selective antagonists. Neuropharmacology, 1997, 36:1157-1165. [Entrez]

van Rhee, A.M. and Jacobson, K.A. Molecular architecture of G protein-coupled receptors. Drug Devel. Res., 1996, 37:1-38. [Inter Science]

von Lubitz, D.K.J.E., Lin, R.-C., Jacobson, K.A. Cerebral ischemia in gerbils: effect of acute and chronic treatment with adenosine A2A receptor agonist and antagonist. Eur. J. Pharmacol., 1995, 287:295-302. [Entrez]

Kim, J., Wess, J., van Rhee, A.M., Sh?neberg, T., and Jacobson, K.A. Site-directed mutagenesis identifies residues involved in ligand recognition in the human A2a adenosine receptor. J. Biol. Chem., 1995, 270:13987-13997. [Entrez]

Gallo-Rodriguez, C., Ji, X.-D., Melman, N., Siegman, B.D., Sanders, L.H., Orlina, J., Fischer, B., Pu, Q.-L., Olah. M.E., van Galen, P.J.M., Stiles, G.L., and Jacobson, K.A. Structure-activity relationships of N6-benzyladenosine-5'-uronamides as A3-selective adenosine agonists. J. Med. Chem., 1994, 37:636-646. [Entrez]

Jacobson, K.A., van Galen, P.J.M., Williams, M. Perspective, adenosine receptors: pharmacology, structure activity relationships and therapeutic potential. J. Med. Chem., 1992, 35:407-422. [Entrez] [ACS]

Barrington, W.W., Jacobson, K.A., Hutchison, A.J., Williams, M., Stiles, G.L. Identification of the A2 adenosine receptor binding subunit by photoaffinity crosslinking. Proc. Nat. Acad. Sci. USA, 1989, 86:6572-6576. [Entrez]

Jacobson, K.A., Lipkowski, A.W., Moody, T.W., Padgett, W., Pijl, E., Kirk, K.L., Daly, J.W. Binary drugs: conjugates of purines and a peptide that bind to both adenosine and substance P receptors. J. Med. Chem., 1987, 30:1529-1532. [Entrez]

Jacobson, K.A., Ukena, D., Kirk, K.L., Daly, J.W. [3H]Xanthine amine congener of 1,3-dipropyl-8-phenylxanthine: an antagonist radioligand for adenosine receptors. Proc. Natl. Acad. Sci. USA, 1986, 83:4089-4093. [Entrez]

Jacobson, K.A., Kirk, K.L., Padgett, W.L., Daly, J.W. Functionalized congeners of adenosine: preparation of analogues with high affinity for A1-adenosine receptors. J. Med. Chem., 1985, 28:1341-1346. [Entrez]

Jacobson, K.A., Kirk, K.L., Padgett, W., Daly, J.W. Probing the adenosine receptor with adenosine and xanthine biotin conjugates. FEBS Lett., 1985, 184:30-35. [Entrez]

MRS Home Page
Staff
Selected Publications
Adenosine Receptors
P2 Receptors
Medicinal Chemistry
Computational Chemistry
The Purine Club
GPCRs
Links

Chief: Dr. Kenneth Jacobson
The Molecular Recognition Section (MRS) is in the Laboratory of Bioorganic Chemistry at the National Institute of Diabetes and Digestive and Kidney Diseases which is part of the National Institutes of Health, Bethesda, MD, USA. General inquiries may be addressed to NIDDK, NIH, Building 31, Room 9A04, 31 Center Drive, MSC 2560, Bethesda, MD 20892-2560, USA.
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MRS Home Page

Staff
Selected Publications
Adenosine Receptors
P2 Receptors
Medicinal Chemistry
Computational Chemistry
The Purine Club
GPCRs
Links