Table of Contents
December 2, 2004
Volume 47, Issue 25
Pages 6113-6434
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
Synthesis and Evaluation of Keto-Glutamine Analogues as Potent Inhibitors of Severe Acute Respiratory Syndrome 3CLpro
Rajendra P. Jain, Hanna I. Pettersson, Jianmin Zhang, Katherine D. Aull, Pascal D. Fortin, Carly Huitema, Lindsay D. Eltis, Jonathan C. Parrish, Michael N. G. James, David S. Wishart, and John C. Vederas
pp 6113–6116Publication Date (Web): November 05, 2004 (Letter)
DOI: 10.1021/jm0494873
Hi-Res PDFIdentification of a Small Molecule Nonpeptide Active Site β-Secretase Inhibitor That Displays a Nontraditional Binding Mode for Aspartyl Proteases
Craig A. Coburn, Shawn J. Stachel, Yue-Ming Li, Diane M. Rush, Thomas G. Steele, Elizabeth Chen-Dodson, M. Katharine Holloway, Min Xu, Qian Huang, Ming-Tain Lai, Jillian DiMuzio, Ming-Chih Crouthamel, Xiao-Ping Shi, Vinod Sardana, Zhongguo Chen, Sanjeev Munshi, Lawrence Kuo, Gergely M. Makara, D. Allen Annis, Praveen K. Tadikonda, Huw M. Nash, Joseph P. Vacca, and Tong Wang
pp 6117–6119Publication Date (Web): October 30, 2004 (Letter)
DOI: 10.1021/jm049388p
Arylthioindoles, Potent Inhibitors of Tubulin Polymerization
Gabriella De Martino, Giuseppe La Regina, Antonio Coluccia, Michael C. Edler, Maria Chiara Barbera, Andrea Brancale, Elizabeth Wilcox, Ernest Hamel, Marino Artico, and Romano Silvestri
pp 6120–6123Publication Date (Web): November 09, 2004 (Letter)
DOI: 10.1021/jm049360d
Lactams as EP4 Prostanoid Receptor Agonists. 3. Discovery of N-Ethylbenzoic Acid 2-Pyrrolidinones as Subtype Selective Agents
Todd R. Elworthy, Emma R. Brill, San-San Chiou, Frances Chu, Jason R. Harris, R. Than Hendricks, Jane Huang, Woongki Kim, Leang K. Lach, Tara Mirzadegan, Calvin Yee, and Keith A. M. Walker
pp 6124–6127Publication Date (Web): November 10, 2004 (Letter)
DOI: 10.1021/jm049290a
Articles
Novel Azido and Isothiocyanato Analogues of [3-(4-Phenylalkylpiperazin-1-yl)propyl]bis(4-fluorophenyl)amines as Potential Irreversible Ligands for the Dopamine Transporter
Jianjing Cao, John R. Lever, Theresa Kopajtic, Jonathan L. Katz, Anh T. Pham, Muhsinah L. Holmes, Joseph B. Justice, and Amy Hauck Newman
pp 6128–6136Publication Date (Web): October 30, 2004 (Article)
DOI: 10.1021/jm049670w
CoMFA Study of Piperidine Analogues of Cocaine at the Dopamine Transporter: Exploring the Binding Mode of the 3α-Substituent of the Piperidine Ring Using Pharmacophore-Based Flexible Alignment
Hongbin Yuan, Alan P. Kozikowski, and Pavel A. Petukhov
pp 6137–6143Publication Date (Web): November 02, 2004 (Article)
DOI: 10.1021/jm049544s
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
Jeremy L. Jenkins, Meir Glick, and John W. Davies
pp 6144–6159Publication Date (Web): October 30, 2004 (Article)
DOI: 10.1021/jm049654z
α2-Adrenoreceptors Profile Modulation. 2.1 Biphenyline Analogues as Tools for Selective Activation of the α2C-Subtype
Francesco Gentili, Francesca Ghelfi, Mario Giannella, Alessandro Piergentili, Maria Pigini, Wilma Quaglia, Cristian Vesprini, Pierre-Antoine Crassous, Hervé Paris, and Antonio Carrieri
pp 6160–6173Publication Date (Web): November 10, 2004 (Article)
DOI: 10.1021/jm0408215
Raptor: Combining Dual-Shell Representation, Induced-Fit Simulation, and Hydrophobicity Scoring in Receptor Modeling: Application toward the Simulation of Structurally Diverse Ligand Sets
Markus A. Lill, Angelo Vedani, and Max Dobler
pp 6174–6186Publication Date (Web): October 28, 2004 (Article)
DOI: 10.1021/jm049687e
Discovery of Bicyclic Thymidine Analogues as Selective and High-Affinity Inhibitors of Mycobacterium tuberculosis Thymidine Monophosphate Kinase
Veerle Vanheusden, Hélène Munier-Lehmann, Matheus Froeyen, Roger Busson, Jef Rozenski, Piet Herdewijn, and Serge Van Calenbergh
pp 6187–6194Publication Date (Web): November 03, 2004 (Article)
DOI: 10.1021/jm040847w
New COX-2/5-LOX Inhibitors: Apoptosis-Inducing Agents Potentially Useful in Prostate Cancer Chemotherapy
Nicole Pommery, Thierry Taverne, Aurélie Telliez, Laurence Goossens, Caroline Charlier, Jean Pommery, Jean-François Goossens, Raymond Houssin, François Durant, and Jean-Pierre Hénichart
pp 6195–6206Publication Date (Web): October 30, 2004 (Article)
DOI: 10.1021/jm0407761
Synthesis, Biological Evaluation, and Molecular Modeling Studies of a Novel, Peripherally Selective Inhibitor of Catechol-O-methyltransferase
David A. Learmonth, P. Nuno Palma, Maria A. Vieira-Coelho, and Patrício Soares-da-Silva
pp 6207–6217Publication Date (Web): November 02, 2004 (Article)
DOI: 10.1021/jm040848o
Novel Bicyclic Piperazine Derivatives of Triazolotriazine and Triazolopyrimidines as Highly Potent and Selective Adenosine A2A Receptor Antagonists
Hairuo Peng, Gnanasambandam Kumaravel, Gang Yao, Li Sha, Joy Wang, Herman Van Vlijmen, Tonika Bohnert, Carol Huang, Chi B. Vu, Carol L. Ensinger, Hexi Chang, Thomas M. Engber, Eric T. Whalley, and Russell C. Petter
pp 6218–6229Publication Date (Web): October 30, 2004 (Article)
DOI: 10.1021/jm0494321
Broad-Based Quantitative Structure−Activity Relationship Modeling of Potency and Selectivity of Farnesyltransferase Inhibitors Using a Bayesian Regularized Neural Network
Mitchell J. Polley, David A. Winkler, and Frank R. Burden
pp 6230–6238Publication Date (Web): October 30, 2004 (Article)
DOI: 10.1021/jm049621j
Optimization of Protein Kinase CK2 Inhibitors Derived from 4,5,6,7-Tetrabromobenzimidazole
Mario A. Pagano, Mariola Andrzejewska, Maria Ruzzene, Stefania Sarno, Luca Cesaro, Jenny Bain, Matthew Elliott, Flavio Meggio, Zygmunt Kazimierczuk, and Lorenzo A. Pinna
pp 6239–6247Publication Date (Web): November 02, 2004 (Article)
DOI: 10.1021/jm049854a
Acetylcholinesterase Inhibitory Activity of Scopolin and Scopoletin Discovered by Virtual Screening of Natural Products
Judith M. Rollinger, Ariane Hornick, Thierry Langer, Hermann Stuppner, and Helmut Prast
pp 6248–6254Publication Date (Web): November 09, 2004 (Article)
DOI: 10.1021/jm049655r
Synthesis and Structure−Activity Relationships of 4-alkynyloxy Phenyl Sulfanyl, Sulfinyl, and Sulfonyl Alkyl Hydroxamates as Tumor Necrosis Factor-α Converting Enzyme and Matrix Metalloproteinase Inhibitors
Aranapakam M. Venkatesan, Jamie M. Davis, George T. Grosu, Jannie Baker, Arie Zask, Jeremy I. Levin, John Ellingboe, Jerauld S. Skotnicki, John F. DiJoseph, Amy Sung, Guixian Jin, Weixin Xu, Diane Joseph McCarthy, and Dauphine Barone
pp 6255–6269Publication Date (Web): November 09, 2004 (Article)
DOI: 10.1021/jm040086x
Effects of Indole Fatty Alcohols on the Differentiation of Neural Stem Cell Derived Neurospheres
Djalil Coowar, Julien Bouissac, Mazen Hanbali, Marie Paschaki, Eliane Mohier, and Bang Luu
pp 6270–6282Publication Date (Web): October 27, 2004 (Article)
DOI: 10.1021/jm0493616
The Discovery of Orally Active Triaminotriazine Aniline Amides as Inhibitors of p38 MAP Kinase
Katerina Leftheris, Gulzar Ahmed, Ran Chan, Alaric J. Dyckman, Zahid Hussain, Kan Ho, John Hynes, Jr., Jeffrey Letourneau, Wei Li, Shuqun Lin, Axel Metzger, Kevin J. Moriarty, Chris Riviello, Yvonne Shimshock, James Wen, John Wityak, Stephen T. Wrobleski, Hong Wu, Junjun Wu, Madhuri Desai, Kathleen M. Gillooly, Tsung H. Lin, Derek Loo, Kim W. McIntyre, Sidney Pitt, Ding Ren Shen, David J. Shuster, Rosemary Zhang, David Diller, Arthur Doweyko, John Sack, Jack Baldwin, Joel Barrish, John Dodd, Ian Henderson, Steve Kanner, Gary L. Schieven, and Maria Webb
pp 6283–6291Publication Date (Web): November 06, 2004 (Article)
DOI: 10.1021/jm049521d
An In Silico Approach to Discovering Novel Inhibitors of Human Sirtuin Type 2
Anu J. Tervo, Sergiy Kyrylenko, Päivi Niskanen, Antero Salminen, Jukka Leppänen, Tommi H. Nyrönen, Tomi Järvinen, and Antti Poso
pp 6292–6298Publication Date (Web): November 10, 2004 (Article)
DOI: 10.1021/jm049933m
Discovery of 4-Aryl-4H-chromenes as a New Series of Apoptosis Inducers Using a Cell- and Caspase-based High-Throughput Screening Assay. 1. Structure−Activity Relationships of the 4-Aryl Group
William Kemnitzer, John Drewe, Songchun Jiang, Hong Zhang, Yan Wang, Jianghong Zhao, Shaojuan Jia, John Herich, Denis Labreque, Richard Storer, Karen Meerovitch, David Bouffard, Rabindra Rej, Real Denis, Charles Blais, Serge Lamothe, Giorgio Attardo, Henriette Gourdeau, Ben Tseng, Shailaja Kasibhatla, and Sui Xiong Cai
pp 6299–6310Publication Date (Web): November 09, 2004 (Article)
DOI: 10.1021/jm049640t
Tetrasubstituted Imidazole Inhibitors of Cytokine Release: Probing Substituents in the N-1 Position
Stefan A. Laufer, Werner Zimmermann, and Kathrin J. Ruff
pp 6311–6325Publication Date (Web): November 10, 2004 (Article)
DOI: 10.1021/jm0496584
Synthesis and Structure−Activity Relationships of Novel Histamine H1 Antagonists: Indolylpiperidinyl Benzoic Acid Derivatives
Silvia Fonquerna, Montse Miralpeix, Lluís Pagès, Carles Puig, Arantxa Cardús, Francisca Antón, Álvaro Cárdenas, Dolors Vilella, Mónica Aparici, Elena Calaf, José Prieto, Jordi Gras, Josep M. Huerta, Graham Warrellow, Jorge Beleta, and Hamish Ryder
pp 6326–6337Publication Date (Web): November 04, 2004 (Article)
DOI: 10.1021/jm0498203
Time-Related Differences in the Physical Property Profiles of Oral Drugs
Paul D. Leeson and Andrew M. Davis
pp 6338–6348Publication Date (Web): November 02, 2004 (Article)
DOI: 10.1021/jm049717d
Design, Synthesis, Physicochemical Properties, and Evaluation of Novel Iron Chelators with Fluorescent Sensors
Yongmin Ma, Wei Luo, Peter J. Quinn, Zudong Liu, and Robert C. Hider
pp 6349–6362Publication Date (Web): October 30, 2004 (Article)
DOI: 10.1021/jm049751s
Potent N-(1,3-Thiazol-2-yl)pyridin-2-amine Vascular Endothelial Growth Factor Receptor Tyrosine Kinase Inhibitors with Excellent Pharmacokinetics and Low Affinity for the hERG Ion Channel
Mark T. Bilodeau, Adrienne E. Balitza, Timothy J. Koester, Peter J. Manley, Leonard D. Rodman, Carolyn Buser-Doepner, Kathleen E. Coll, Christine Fernandes, Jackson B. Gibbs, David C. Heimbrook, William R. Huckle, Nancy Kohl, Joseph J. Lynch, Xianzhi Mao, Rosemary C. McFall, Debra McLoughlin, Cynthia M. Miller-Stein, Keith W. Rickert, Laura Sepp-Lorenzino, Jennifer M. Shipman, Raju Subramanian, Kenneth A. Thomas, Bradley K. Wong, Sean Yu, and George D. Hartman
pp 6363–6372Publication Date (Web): October 29, 2004 (Article)
DOI: 10.1021/jm049697f
Deriving Knowledge through Data Mining High-Throughput Screening Data
David J. Diller and Doug W. Hobbs
pp 6373–6383Publication Date (Web): October 20, 2004 (Article)
DOI: 10.1021/jm049902r
Synthesis of Tropeines and Allosteric Modulation of Ionotropic Glycine Receptors
Gábor Maksay, Péter Nemes, and Tímea Bíró
pp 6384–6391Publication Date (Web): October 29, 2004 (Article)
DOI: 10.1021/jm040814g
New Constrained “Molecular Tongs” Designed To Dissociate HIV-1 Protease Dimer
Naïma Merabet, Julien Dumond, Bruno Collinet, Laurence Van Baelinghem, Nicole Boggetto, Sandrine Ongeri, Fariza Ressad, Michèle Reboud-Ravaux, and Sames Sicsic
pp 6392–6400Publication Date (Web): October 30, 2004 (Article)
DOI: 10.1021/jm040833q
Monoamine Transporter Binding, Locomotor Activity, and Drug Discrimination Properties of 3-(4-Substituted-phenyl)tropane-2-carboxylic Acid Methyl Ester Isomers
F. Ivy Carroll, Scott P. Runyon, Philip Abraham, Hernan Navarro, Michael J. Kuhar, Gerald T. Pollard, and James L. Howard
pp 6401–6409Publication Date (Web): November 05, 2004 (Article)
DOI: 10.1021/jm0401311
Structure−Activity Relationships in Platelet-Activating Factor. 12. Synthesis and Biological Evaluation of Platelet-Activating Factor Antagonists with Anti-HIV-1 Activity
Nawal Serradji, Marc Martin, Okkacha Bensaid, Salvatore Cisternino, Christophe Rousselle, Nathalie Dereuddre-Bosquet, Jack Huet, Catherine Redeuilh, Aazdine Lamouri, Chang-Zhi Dong, Pascal Clayette, Jean-Michel Scherrmann, Dominique Dormont, and Françoise Heymans
pp 6410–6419Publication Date (Web): November 10, 2004 (Article)
DOI: 10.1021/jm040860g
Discovery of Novel Phenolic Antioxidants as Inhibitors of Vascular Cell Adhesion Molecule-1 Expression for Use in Chronic Inflammatory Diseases
Charles Q. Meng, Patricia K. Somers, Lee K. Hoong, X. Sharon Zheng, Zhihong Ye, Kimberly J. Worsencroft, Jacob E. Simpson, Martha R. Hotema, M. David Weingarten, Mathew L. MacDonald, Russell R. Hill, Elaine M. Marino, Ki-Ling Suen, Jayraz Luchoomun, Charles Kunsch, Laura K. Landers, Dimitria Stefanopoulos, Randy B. Howard, Cynthia L. Sundell, Uday Saxena, Martin A. Wasserman, and James A. Sikorski
pp 6420–6432Publication Date (Web): October 30, 2004 (Article)
DOI: 10.1021/jm049685u
Book Reviews
Computational Medicinal Chemistry for Drug Discovery Edited by Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, and Jan P. Tollenaere. Marcel Dekker, New York. 2004. xiv + 794 pp. 18 × 26 cm. ISBN 0-8247-4774-7. $195.00.
Donald B. Boyd
p 6433Publication Date (Web): October 28, 2004 (Book Review)
DOI: 10.1021/jm040170c
Organic Spectroscopic Analysis By Rosaleen J. Anderson, David J. Bensell, and Paul W. Groundwater. Royal Society of Chemistry, Cambridge, U.K. 2004. vi + 175 pp. 19 × 24.5 cm. ISBN 0-85404-476-0. £14.95.
Thomas E. Prisinzano
pp 6433–6434Publication Date (Web): October 28, 2004 (Book Review)
DOI: 10.1021/jm040177u
Bioconjugation Protocols. Strategies and Methods. Volume 283 in Methods in Molecular Biol-ogy Edited by Christof M. Niemeyer. Humana Press, Totowa, NJ. 2004. xi + 330 pp. 16 × 24 cm. ISBN 1-588-29-098-0. $125.00.
Jane-Guo Shiah
p 6434Publication Date (Web): October 28, 2004 (Book Review)
DOI: 10.1021/jm0401715