Table of Contents
August 26, 2004
Volume 47, Issue 18
Pages 4339-4631
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).
Perspective
Discovering Drugs through Biological Transformation: Role of Pharmacologically Active Metabolites in Drug Discovery
Aberra Fura, Yue-Zhong Shu, Mingshe Zhu, Ronald L. Hanson, Vikram Roongta, and W. Griffith Humphreys
pp 4339–4351Publication Date (Web): July 29, 2004 (Perspective)
DOI: 10.1021/jm040066v
Hi-Res PDF Letters
DNA Binding Ligands with Improved in Vitro and in Vivo Potency against Drug-Resistant Staphylococcus aureus
Wenhao Hu, Roland W. Bürli, Jacob A. Kaizerman, Kirk W. Johnson, Matthew I. Gross, Mari Iwamoto, Peter Jones, Denene Lofland, Stacey Difuntorum, Hsiu Chen, Bülent Bozdogan, Peter C. Appelbaum, and Heinz E. Moser
pp 4352–4355Publication Date (Web): July 29, 2004 (Letter)
DOI: 10.1021/jm049712g
Combination of a Naive Bayes Classifier with Consensus Scoring Improves Enrichment of High-Throughput Docking Results
Anthony E. Klon, Meir Glick, and John W. Davies
pp 4356–4359Publication Date (Web): July 27, 2004 (Letter)
DOI: 10.1021/jm049970d
Articles
Determinants of Retinoid X Receptor Transcriptional Antagonism
Claudio N. Cavasotto, Gang Liu, Sharon Y. James, Peter D. Hobbs, Valerie J. Peterson, Ananyo A. Bhattacharya, Siva K. Kolluri, Xiao-kun Zhang, Mark Leid, Ruben Abagyan, Robert C. Liddington, and Marcia I. Dawson
pp 4360–4372Publication Date (Web): July 29, 2004 (Article)
DOI: 10.1021/jm030651g
Functionality Maps of the ATP Binding Site of DNA Gyrase B: Generation of a Consensus Model of Ligand Binding
Martina Schechner, Finton Sirockin, Roland H. Stote, and Annick P. Dejaegere
pp 4373–4390Publication Date (Web): July 29, 2004 (Article)
DOI: 10.1021/jm0311184
Molecular Recognition in Purinergic Receptors. 1. A Comprehensive Computational Study of the h-P2Y1-Receptor
Dan T. Major and Bilha Fischer
pp 4391–4404Publication Date (Web): August 03, 2004 (Article)
DOI: 10.1021/jm049772m
Molecular Recognition in Purinergic Receptors. 2. Diastereoselectivity of the h-P2Y1-Receptor
Dan T. Major, Victoria Nahum, Yingfei Wang, Georg Reiser, and Bilha Fischer
pp 4405–4416Publication Date (Web): August 03, 2004 (Article)
DOI: 10.1021/jm049771u
Discovery of Potent Antagonists of the Antiapoptotic Protein XIAP for the Treatment of Cancer
Thorsten K. Oost, Chaohong Sun, Robert C. Armstrong, Ali-Samer Al-Assaad, Stephen F. Betz, Thomas L. Deckwerth, Hong Ding, Steven W. Elmore, Robert P. Meadows, Edward T. Olejniczak, Andrew Oleksijew, Tilman Oltersdorf, Saul H. Rosenberg, Alexander R. Shoemaker, Kevin J. Tomaselli, Hua Zou, and Stephen W. Fesik
pp 4417–4426Publication Date (Web): July 31, 2004 (Article)
DOI: 10.1021/jm040037k
Synthesis of Novel Rhinacanthins and Related Anticancer Naphthoquinone Esters
Ngampong Kongkathip, Suwaporn Luangkamin, Boonsong Kongkathip, Chak Sangma, Ronald Grigg, Palangpon Kongsaeree, Samran Prabpai, Narathip Pradidphol, Suratsawadee Piyaviriyagul, and Pongpun Siripong
pp 4427–4438Publication Date (Web): August 04, 2004 (Article)
DOI: 10.1021/jm030323g
Structural Basis for the Binding of Didemnins to Human Elongation Factor eEF1A and Rationale for the Potent Antitumor Activity of These Marine Natural Products
Esther Marco, Sonsoles Martín-Santamaría, Carmen Cuevas, and Federico Gago
pp 4439–4452Publication Date (Web): July 22, 2004 (Article)
DOI: 10.1021/jm0306428
Pharmacological Exploitation of the α1-Adrenoreceptor Antagonist Doxazosin to Develop a Novel Class of Antitumor Agents That Block Intracellular Protein Kinase B/Akt Activation
Yeng-Jeng Shaw, Ya-Ting Yang, Jason B. Garrison, Natasha Kyprianou, and Ching-Shih Chen
pp 4453–4462Publication Date (Web): August 06, 2004 (Article)
DOI: 10.1021/jm049752k
Classification of Kinase Inhibitors Using a Bayesian Model
Xiaoyang Xia, Edward G. Maliski, Paul Gallant, and David Rogers
pp 4463–4470Publication Date (Web): August 04, 2004 (Article)
DOI: 10.1021/jm0303195
Modulation of Binding Strength in Several Classes of Active Site Inhibitors of Acetylcholinesterase Studied by Comparative Binding Energy Analysis
Sonsoles Martín-Santamaría, Jordi Muñoz-Muriedas, F. Javier Luque, and Federico Gago
pp 4471–4482Publication Date (Web): July 16, 2004 (Article)
DOI: 10.1021/jm049877p
Inhibitors of Phenylethanolamine N-Methyltransferase That Are Predicted To Penetrate the Blood−Brain Barrier: Design, Synthesis, and Evaluation of 3-Fluoromethyl-7-(N-substituted aminosulfonyl)-1,2,3,4-tetrahydroisoquinolines That Possess Low Affinity toward the α2-Adrenoceptor1
F. Anthony Romero, Steven M. Vodonick, Kevin R. Criscione, Michael J. McLeish, and Gary L. Grunewald
pp 4483–4493Publication Date (Web): August 04, 2004 (Article)
DOI: 10.1021/jm0400653
Identification of 1,5-Naphthyridine Derivatives as a Novel Series of Potent and Selective TGF-β Type I Receptor Inhibitors
Françoise Gellibert, James Woolven, Marie-Hélène Fouchet, Neil Mathews, Helen Goodland, Victoria Lovegrove, Alain Laroze, Van-Loc Nguyen, Stéphane Sautet, Ruolan Wang, Cheryl Janson, Ward Smith, Gaël Krysa, Valérie Boullay, Anne-Charlotte de Gouville, Stéphane Huet, and David Hartley
pp 4494–4506Publication Date (Web): August 04, 2004 (Article)
DOI: 10.1021/jm0400247
Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes
Micaela Fornabaio, Francesca Spyrakis, Andrea Mozzarelli, Pietro Cozzini, Donald J. Abraham, and Glen E. Kellogg
pp 4507–4516Publication Date (Web): July 29, 2004 (Article)
DOI: 10.1021/jm030596b
Imidazoquinoxaline Src-Family Kinase p56Lck Inhibitors: SAR, QSAR, and the Discovery of (S)-N-(2-Chloro-6-methylphenyl)-2-(3-methyl-1-piperazinyl)imidazo- [1,5-a]pyrido[3,2-e]pyrazin-6-amine (BMS-279700) as a Potent and Orally Active Inhibitor with Excellent in Vivo Antiinflammatory Activity
Ping Chen, Arthur M. Doweyko, Derek Norris, Henry H. Gu, Steven H. Spergel, Jagabundhu Das, Robert V. Moquin, James Lin, John Wityak, Edwin J. Iwanowicz, Kim W. McIntyre, David J. Shuster, Kamelia Behnia, Saeho Chong, Henry de Fex, Suhong Pang, Sydney Pitt, Ding Ren Shen, Sara Thrall, Paul Stanley, Octavian R. Kocy, Mark R. Witmer, Steven B. Kanner, Gary L. Schieven, and Joel C. Barrish
pp 4517–4529Publication Date (Web): July 27, 2004 (Article)
DOI: 10.1021/jm030217e
High-Resolution Structures of Human Aldose Reductase Holoenzyme in Complex with Stereoisomers of the Potent Inhibitor Fidarestat: Stereospecific Interaction between the Enzyme and a Cyclic Imide Type Inhibitor
Ossama El-Kabbani, Connie Darmanin, Mitsuru Oka, Clemens Schulze-Briese, Takashi Tomizaki, Isabelle Hazemann, Andre Mitschler, and Alberto Podjarny
pp 4530–4537Publication Date (Web): July 29, 2004 (Article)
DOI: 10.1021/jm0497794
Native Atom Types for Knowledge-Based Potentials: Application to Binding Energy Prediction
Brian N. Dominy and Eugene I. Shakhnovich
pp 4538–4558Publication Date (Web): August 03, 2004 (Article)
DOI: 10.1021/jm0498046
Bile Acid Derivatives as Ligands of the Farnesoid X Receptor. Synthesis, Evaluation, and Structure−Activity Relationship of a Series of Body and Side Chain Modified Analogues of Chenodeoxycholic Acid
Roberto Pellicciari, Gabriele Costantino, Emidio Camaioni, Bahman M. Sadeghpour, Antonio Entrena, Timothy M. Willson, Stefano Fiorucci, Carlo Clerici, and Antimo Gioiello
pp 4559–4569Publication Date (Web): July 23, 2004 (Article)
DOI: 10.1021/jm049904b
Synthesis, in Vitro Pharmacology, Structure−Activity Relationships, and Pharmacokinetics of 3-Alkoxy-2-amino-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Derivatives as Potent and Selective Group II Metabotropic Glutamate Receptor Antagonists
Atsuro Nakazato, Kazunari Sakagami, Akito Yasuhara, Hiroshi Ohta, Ryoko Yoshikawa, Manabu Itoh, Masato Nakamura, and Shigeyuki Chaki
pp 4570–4587Publication Date (Web): August 04, 2004 (Article)
DOI: 10.1021/jm0400294
Synthesis, Nicotinic Acetylcholine Receptor Binding, and Antinociceptive Properties of 2‘-Fluoro-3‘-(substituted phenyl)deschloroepibatidine Analogues. Novel Nicotinic Antagonist
F. Ivy Carroll, Roy Ware, Lawrence E. Brieaddy, Hernán A. Navarro, M. I. Damaj, and Billy R. Martin
pp 4588–4594Publication Date (Web): July 27, 2004 (Article)
DOI: 10.1021/jm040078g
Phenyl-tetrazolyl Acetophenones: Discovery of Positive Allosteric Potentiatiors for the Metabotropic Glutamate 2 Receptor
Anthony B. Pinkerton, Jean-Michel Vernier, Hervé Schaffhauser, Blake A. Rowe, Una C. Campbell, Dana E. Rodriguez, Daniel S. Lorrain, Christopher S. Baccei, Lorrie P. Daggett, and Linda J. Bristow
pp 4595–4599Publication Date (Web): July 30, 2004 (Article)
DOI: 10.1021/jm040088h
Synthesis of Prenyl Pyrophosphonates as New Potent Phosphoantigens Inducing Selective Activation of Human Vγ9Vδ2 T Lymphocytes
Ibrahim Zgani, Chantal Menut, Michel Seman, Valerie Gallois, Virginie Laffont, Jeanine Liautard, Jean-Pierre Liautard, Marc Criton, and Jean-Louis Montero
pp 4600–4612Publication Date (Web): July 24, 2004 (Article)
DOI: 10.1021/jm049861z
New Substituted Piperazines as Ligands for Melanocortin Receptors. Correlation to the X-ray Structure of “THIQ”
Felikss Mutulis, Sviatlana Yahorava, Ilze Mutule, Aleh Yahorau, Edvards Liepinsh, Sergei Kopantshuk, Santa Veiksina, Kaspars Tars, Sergey Belyakov, Anatoly Mishnev, Ago Rinken, and Jarl E. S. Wikberg
pp 4613–4626Publication Date (Web): August 03, 2004 (Article)
DOI: 10.1021/jm0311285
Brief Articles
Substituted Pyridazino[3,4-b][1,5]benzoxazepin-5(6H)ones as Multidrug-Resistance Modulating Agents
Ingo Ott, Brigitte Kircher, Gottfried Heinisch, and Barbara Matuszczak
pp 4627–4630Publication Date (Web): August 04, 2004 (Brief Article)
DOI: 10.1021/jm040803n
Book Reviews
Molecular Modeling: Basic Principles and Applications. 2nd Edition By Hans-Dieter Höltje, Wolfgang Sippl, Didier Rognan, and Gerd Folkers. Wiley-VCH, Weinheim, Germany. 2003. xii + 228 pp. 17 × 24 cm. ISBN 3527305890 (Paperback). $50.00.
Glen E. Kellogg
p 4631Publication Date (Web): July 24, 2004 (Book Review)
DOI: 10.1021/jm040111z
Chiral Separations. Methods and Protocols Edited by Gerald Gübitz and Martin G. Schmid. Humana Press, Totowa, NJ. 2004. xiii + 432 pp. 15 × 24 cm. ISBN 1-58829-150-2. $99.50.
D. Eric Walters
p 4631Publication Date (Web): July 24, 2004 (Book Review)
DOI: 10.1021/jm0401154