Table of Contents
October 21, 2004
Volume 47, Issue 22
Pages 5333-5591
About the Cover: Ribbon rendered illustration of the nuclear receptor heterodimer RXRα(cyan):PPARRγ (red) ligand binding domains bound with coactivator peptides (magenta) and agonist ligands (space-filling atoms where green is carbon, red is oxygen, and blue is nitrogen) (Haffner, C. D.; et al. J. Med. Chem. 2004, 47, 2010-2029).
Letters
Fluorescent Phenylpolyene Analogues of the Ether Phospholipid Edelfosine for the Selective Labeling of Cancer Cells
Ernesto Quesada, Javier Delgado, Consuelo Gajate, Faustino Mollinedo, A. Ulises Acuña, and Francisco Amat-Guerri
pp 5333–5335Publication Date (Web): September 21, 2004 (Letter)
DOI: 10.1021/jm049808a
Hi-Res PDFHCV NS5b RNA-Dependent RNA Polymerase Inhibitors: From α,γ-Diketoacids to 4,5-Dihydroxypyrimidine- or 3-Methyl-5- hydroxypyrimidinonecarboxylic Acids. Design and Synthesis
Vincenzo Summa, Alessia Petrocchi, Victor G. Matassa, Marina Taliani, Ralph Laufer, Raffaele De Francesco, Sergio Altamura, and Paola Pace
pp 5336–5339Publication Date (Web): September 16, 2004 (Letter)
DOI: 10.1021/jm0494669
Articles
Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition
Carol A. Kemp, Jack U. Flanagan, Annamaria J. van Eldik, Jean-Didier Maréchal, C. Roland Wolf, Gordon C. K. Roberts, Mark J. I. Paine, and Michael J. Sutcliffe
pp 5340–5346Publication Date (Web): September 21, 2004 (Article)
DOI: 10.1021/jm049934e
The Anthrax Protective Antigen (PA63) Bound Conformation of a Peptide Inhibitor of the Binding of Lethal Factor to PA63: As Determined by trNOESY NMR and Molecular Modeling
Rickey P. Hicks, Apurba K. Bhattacharjee, Brandon W. Koser, and Daniel D. Traficante
pp 5347–5355Publication Date (Web): September 18, 2004 (Article)
DOI: 10.1021/jm040139a
Second-Generation Lymphocyte Function-Associated Antigen-1 Inhibitors: 1H-Imidazo[1,2-α]imidazol-2-one Derivatives
Jiang-Ping Wu, Jonathan Emeigh, Donghong A. Gao, Daniel R. Goldberg, Daniel Kuzmich, Clara Miao, Ian Potocki, Kevin C. Qian, Ronald J. Sorcek, Deborah D. Jeanfavre, Kei Kishimoto, Elizabeth A. Mainolfi, Gerald Nabozny, Jr., Charline Peng, Patricia Reilly, Robert Rothlein, Rosemarie H. Sellati, Joseph R. Woska, Jr., Shirlynn Chen, Jocelyn A. Gunn, Drane O'Brien, Stephen H. Norris, and Terence A. Kelly
pp 5356–5366Publication Date (Web): September 29, 2004 (Article)
DOI: 10.1021/jm049657b
Acyl Sulfonamide Anti-Proliferatives: Benzene Substituent Structure−Activity Relationships for a Novel Class of Antitumor Agents
Karen L. Lobb, Philip A. Hipskind, James A. Aikins, Enrique Alvarez, Yiu-Yin Cheung, Eileen L. Considine, Alfonso De Dios, Gregory L. Durst, Rafael Ferritto, Cora Sue Grossman, Deborah D. Giera, Beth A. Hollister, Zhongping Huang, Philip W. Iversen, Kevin L. Law, Tiechao Li, Ho-Shen Lin, Beatriz Lopez, Jose E. Lopez, Luisa M. Martin Cabrejas, Denis J. McCann, Victoriano Molero, John E. Reilly, Michael E. Richett, Chuan Shih, Beverly Teicher, James H. Wikel, Wesley T. White, and Mary M. Mader
pp 5367–5380Publication Date (Web): September 23, 2004 (Article)
DOI: 10.1021/jm030594r
Successful Virtual Screening for a Submicromolar Antagonist of the Neurokinin-1 Receptor Based on a Ligand-Supported Homology Model
Andreas Evers and Gerhard Klebe
pp 5381–5392Publication Date (Web): September 29, 2004 (Article)
DOI: 10.1021/jm0311487
Architecture of P2Y Nucleotide Receptors: Structural Comparison Based on Sequence Analysis, Mutagenesis, and Homology Modeling
Stefano Costanzi, Liaman Mamedova, Zhan-Guo Gao, and Kenneth A. Jacobson
pp 5393–5404Publication Date (Web): September 14, 2004 (Article)
DOI: 10.1021/jm049914c
Identification and Specificity Studies of Small-Molecule Ligands for SH3 Protein Domains
Steven R. Inglis, Cvetan Stojkoski, Kim M. Branson, Jacquie F. Cawthray, Daniel Fritz, Emma Wiadrowski, Simon M. Pyke, and Grant W. Booker
pp 5405–5417Publication Date (Web): September 29, 2004 (Article)
DOI: 10.1021/jm049533z
A Three-Dimensional in Silico Pharmacophore Model for Inhibition of Plasmodium falciparum Cyclin-Dependent Kinases and Discovery of Different Classes of Novel Pfmrk Specific Inhibitors
Apurba K. Bhattacharjee, Jeanne A. Geyer, Cassandra L. Woodard, April K. Kathcart, Daniel A. Nichols, Sean T. Prigge, Zhiyu Li, Bryan T. Mott, and Norman C. Waters
pp 5418–5426Publication Date (Web): September 25, 2004 (Article)
DOI: 10.1021/jm040108f
Antileishmanial Pyrazolopyridine Derivatives: Synthesis and Structure−Activity Relationship Analysis
Heloisa de Mello, Aurea Echevarria, Alice M. Bernardino, Marilene Canto-Cavalheiro, and Leonor L. Leon
pp 5427–5432Publication Date (Web): September 21, 2004 (Article)
DOI: 10.1021/jm0401006
Influence of the Linker in Bispyridium Compounds on the Inhibition of Human Choline Kinase
Ana Conejo-García, Mónica Báñez-Coronel, Rosario M. Sánchez-Martín, Agustín Rodríguez-González, Angeles Ramos, Ana Ramírez de Molina, Antonio Espinosa, Miguel Angel Gallo, Joaquín M. Campos, and Juan Carlos Lacal
pp 5433–5440Publication Date (Web): September 29, 2004 (Article)
DOI: 10.1021/jm0496537
Inhibition of Nucleoside Transport by New Analogues of 4-Nitrobenzylthioinosine: Replacement of the Ribose Moiety by Substituted Benzyl Groups
Reynier A. Tromp, Susan van Ameijde, Claudia Pütz, Corinna Sundermann, Bernd Sundermann, Jacobien K. von Frijtag Drabbe Künzel, and Adriaan P. IJzerman
pp 5441–5450Publication Date (Web): September 22, 2004 (Article)
DOI: 10.1021/jm049735v
Novel 5-HT7 Receptor Inverse Agonists. Synthesis and Molecular Modeling of Arylpiperazine- and 1,2,3,4-Tetrahydroisoquinoline-Based Arylsulfonamides
Erik S. Vermeulen, Marjan van Smeden, Anne W. Schmidt, Jeffrey S. Sprouse, Håkan V. Wikström, and Cor J. Grol
pp 5451–5466Publication Date (Web): September 23, 2004 (Article)
DOI: 10.1021/jm049743b
Design, Synthesis, and Evaluation of 3,4-Dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-ones as Inhibitors of Poly(ADP-Ribose) Polymerase
Jayashree G. Tikhe, Stephen E. Webber, Zdenek Hostomsky, Karen A. Maegley, Anne Ekkers, Jianke Li, Xiao-Hong Yu, Robert J. Almassy, Robert A. Kumpf, Theodore J. Boritzki, Cathy Zhang, Chris R. Calabrese, Nicola J. Curtin, Suzanne Kyle, Huw D. Thomas, Lan-Zhen Wang, A. Hilary Calvert, Bernard T. Golding, Roger J. Griffin, and David R. Newell
pp 5467–5481Publication Date (Web): September 29, 2004 (Article)
DOI: 10.1021/jm030513r
6-Azapyrimidine-2‘-deoxy-4‘-thionucleosides: Antiviral Agents against TK+ and TK− HSV and VZV Strains
Hannah L. Maslen, David Hughes, Mike Hursthouse, Erik De Clercq, Jan Balzarini, and Claire Simons
pp 5482–5491Publication Date (Web): September 29, 2004 (Article)
DOI: 10.1021/jm049806q
A Docking Score Function for Estimating Ligand−Protein Interactions: Application to Acetylcholinesterase Inhibition
Jianxin Guo, Margaret M. Hurley, Jeffery B. Wright, and Gerald H. Lushington
pp 5492–5500Publication Date (Web): September 18, 2004 (Article)
DOI: 10.1021/jm049695v
4-Benzyl- and 4-Benzoyl-3-dimethylaminopyridin-2(1H)-ones, a New Family of Potent Anti-HIV Agents: Optimization and in Vitro Evaluation against Clinically Important HIV Mutant Strains
Abdellah Benjahad, Karine Courté, Jérôme Guillemont, Dominique Mabire, Sophie Coupa, Alain Poncelet, Imre Csoka, Koen Andries, Rudi Pauwels, Marie-Pierre de Béthune, Claude Monneret, Emile Bisagni, Chi Hung Nguyen, and David S. Grierson
pp 5501–5514Publication Date (Web): September 29, 2004 (Article)
DOI: 10.1021/jm0407658
Synthesis of Analogues of Congo Red and Evaluation of Their Anti-Prion Activity
Shane Sellarajah, Tamuna Lekishvili, Claire Bowring, Andrew R. Thompsett, Helene Rudyk, Christopher R. Birkett, David R. Brown, and Ian H. Gilbert
pp 5515–5534Publication Date (Web): September 29, 2004 (Article)
DOI: 10.1021/jm049922t
Synthesis and Biological Evaluation of Novel N6-[4-(Substituted)sulfonamidophenylcarbamoyl]adenosine-5‘-uronamides as A3 Adenosine Receptor Agonists
Pier Giovanni Baraldi, Francesca Fruttarolo, Mojgan Aghazadeh Tabrizi, Romeo Romagnoli, Delia Preti, Andrea Bovero, Maria Josè Pineda de Las Infantas, Allan Moorman, Katia Varani, and Pier Andrea Borea
pp 5535–5540Publication Date (Web): September 17, 2004 (Article)
DOI: 10.1021/jm0408161
A Comparison of Methods for Modeling Quantitative Structure−Activity Relationships
Jeffrey J. Sutherland, Lee A. O'Brien, and Donald F. Weaver
pp 5541–5554Publication Date (Web): September 21, 2004 (Article)
DOI: 10.1021/jm0497141
Increased Anti-P-glycoprotein Activity of Baicalein by Alkylation on the A Ring
Yashang Lee, Hosup Yeo, Shwu-Huey Liu, Zaoli Jiang, Ruben M. Savizky, David J. Austin, and Yung-chi Cheng
pp 5555–5566Publication Date (Web): September 22, 2004 (Article)
DOI: 10.1021/jm049949c
Structure Modifications of 6-Aminoquinolones with Potent Anti-HIV Activity1
Oriana Tabarrini, Miguel Stevens, Violetta Cecchetti, Stefano Sabatini, Micaela Dell'Uomo, Giuseppe Manfroni, Manlio Palumbo, Christophe Pannecouque, Erik De Clercq, and Arnaldo Fravolini
pp 5567–5578Publication Date (Web): September 28, 2004 (Article)
DOI: 10.1021/jm049721p
New Water-Soluble Sulfonylphosphoramidic Acid Derivatives of the COX-2 Selective Inhibitor Cimicoxib. A Novel Approach to Sulfonamide Prodrugs
Carmen Almansa, Javier Bartrolí, Jordi Belloc, Fernando L. Cavalcanti, Rosa Ferrando, Luis A. Gómez, Isabel Ramis, Elena Carceller, Manuel Merlos, and Julián García-Rafanell
pp 5579–5582Publication Date (Web): September 24, 2004 (Article)
DOI: 10.1021/jm040844j
Brief Articles
Spectroscopic Studies of Diketoacids−Metal Interactions. A Probing Tool for the Pharmacophoric Intermetallic Distance in the HIV-1 Integrase Active Site
Cédric Maurin, Fabrice Bailly, Eric Buisine, Hervé Vezin, Gladys Mbemba, Jean François Mouscadet, and Philippe Cotelle
pp 5583–5586Publication Date (Web): September 21, 2004 (Brief Article)
DOI: 10.1021/jm0408464
Evaluation of Lactam-Bridged Neurotensin Analogues Adjusting ψ(Pro10) Close to the Experimentally Derived Bioactive Conformation of NT(8−13)
Holger Bittermann, Jürgen Einsiedel, Harald Hübner, and Peter Gmeiner
pp 5587–5590Publication Date (Web): September 29, 2004 (Brief Article)
DOI: 10.1021/jm049644y
Book Reviews
The Organic Chemistry of Drug Design and Drug Action. Second Edition By Richard B. Silverman. Elsevier Academic Press, London. 2004. xix + 617 pp. 19 × 27 cm. ISBN 0-12-643732-7. $80.00.
John W. Ellingboe
p 5591Publication Date (Web): September 16, 2004 (Book Review)
DOI: 10.1021/jm0401513