Table of Contents
January 1, 2004
Volume 47, Issue 1
Pages 1-280
About the Cover: Molecular modeling of overlayed trisubstituted acridine derivatives (mauve and green) complexed with G-quadruplex DNA (Harrison, R. J.; et al. J. Med. Chem. 2003, 46, 4463-4476).
Perspective
The Discovery of Ezetimibe: A View from Outside the Receptor
John W. Clader
pp 1–9Publication Date (Web): December 09, 2003 (Perspective)
DOI: 10.1021/jm030283g
Hi-Res PDFSelf-Association of Okadaic Acid upon Complexation with Potassium Ion
Antonio H. Daranas, José J. Fernández, Ezequiel Q. Morales, Manuel Norte, and José A. Gavín
pp 10–13Publication Date (Web): December 09, 2003 (Letter)
DOI: 10.1021/jm034189b
Discovery of α,γ-Diketo Acids as Potent Selective and Reversible Inhibitors of Hepatitis C Virus NS5b RNA-Dependent RNA Polymerase
Vincenzo Summa, Alessia Petrocchi, Paola Pace, Victor G. Matassa, Raffaele De Francesco, Sergio Altamura, Licia Tomei, Uwe Koch, and Philippe Neuner
pp 14–17Publication Date (Web): December 09, 2003 (Letter)
DOI: 10.1021/jm0342109
Discovery of Small-Molecule Inhibitors of the ATPase Activity of Human Papillomavirus E1 Helicase
Anne-Marie Faucher, Peter W. White, Christian Brochu, Chantal Grand-Maître, Jean Rancourt, and Gulrez Fazal
pp 18–21Publication Date (Web): December 09, 2003 (Letter)
DOI: 10.1021/jm034206x
Articles
Evaluation and Comparison of 3D-QSAR CoMSIA Models for CDK1, CDK5, and GSK-3 Inhibition by Paullones
Conrad Kunick, Kathrin Lauenroth, Karen Wieking, Xu Xie, Christiane Schultz, Rick Gussio, Daniel Zaharevitz, Maryse Leost, Laurent Meijer, Alexander Weber, Flemming S. Jørgensen, and Thomas Lemcke
pp 22–36Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm0308904
Molecular Recognition of Sub-micromolar Inhibitors by the Epinephrine-Synthesizing Enzyme Phenylethanolamine N-Methyltransferase
Fiona M. McMillan, Julia Archbold, Michael J. McLeish, Joanne M. Caine, Kevin R. Criscione, Gary L. Grunewald, and Jennifer L. Martin
pp 37–44Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm0205752
Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy
Jon A. Erickson, Mehran Jalaie, Daniel H. Robertson, Richard A. Lewis, and Michal Vieth
pp 45–55Publication Date (Web): December 02, 2003 (Article)
DOI: 10.1021/jm030209y
HierVLS Hierarchical Docking Protocol for Virtual Ligand Screening of Large-Molecule Databases
Wely B. Floriano, Nagarajan Vaidehi, Georgios Zamanakos, and William A. Goddard, III
pp 56–71Publication Date (Web): November 26, 2003 (Article)
DOI: 10.1021/jm030271v
Design, Synthesis, Molecular Modeling Studies, and Calpain Inhibitory Activity of Novel α-Ketoamides Incorporating Polar Residues at the P1‘-Position
Isaac O. Donkor, Jie Han, and Xiaozhang Zheng
pp 72–79Publication Date (Web): December 02, 2003 (Article)
DOI: 10.1021/jm0301336
Multiple Active Site Corrections for Docking and Virtual Screening
Guy P. A. Vigers and James P. Rizzi
pp 80–89Publication Date (Web): December 06, 2003 (Article)
DOI: 10.1021/jm030161o
Pyrrolobenzimidazoles Linked to Heterocycles and Peptides. Design of DNA Base Pair Specific Phosphate Hydrolyzing Agents and Novel Cytotoxic Agents
Arman Ghodousi, Xiaofen Huang, Zheng Cheng, and Edward B. Skibo
pp 90–100Publication Date (Web): November 26, 2003 (Article)
DOI: 10.1021/jm0302750
Synthesis and Structure−Activity Relationships of 5,6,7,8-Tetrahydro-4H-thieno[3,2-b]azepine Derivatives: Novel Arginine Vasopressin Antagonists
Hidetsura Cho, Kengo Murakami, Hiroyuki Nakanishi, Akitaka Fujisawa, Hirotaka Isoshima, Misako Niwa, Kazuhide Hayakawa, Yasunori Hase, Itsuo Uchida, Hidenori Watanabe, Korekiyo Wakitani, and Kazuo Aisaka
pp 101–109Publication Date (Web): November 27, 2003 (Article)
DOI: 10.1021/jm030287l
Potent Inhibitors of the Plasmodium falciparum Enzymes Plasmepsin I and II Devoid of Cathepsin D Inhibitory Activity
Karolina Ersmark, Isabella Feierberg, Sinisa Bjelic, Elizabeth Hamelink, Fiona Hackett, Michael J. Blackman, Johan Hultén, Bertil Samuelsson, Johan Åqvist, and Anders Hallberg
pp 110–122Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm030933g
NMR Structural Characterization of Peptide Inhibitors Bound to the Hepatitis C Virus NS3 Protease: Design of a New P2 Substituent
Nathalie Goudreau, Dale R. Cameron, Pierre Bonneau, Vida Gorys, Céline Plouffe, Martin Poirier, Daniel Lamarre, and Montse Llinas-Brunet
pp 123–132Publication Date (Web): December 06, 2003 (Article)
DOI: 10.1021/jm0303002
Three-Dimensional Quantitative Structure−Activity Relationship Modeling of Cocaine Binding by a Novel Human Monoclonal Antibody
Stefan Paula, Michael R. Tabet, Carol D. Farr, Andrew B. Norman, and W. James Ball, Jr.
pp 133–142Publication Date (Web): December 03, 2003 (Article)
DOI: 10.1021/jm030351z
Pyrrolo[1,3]benzothiazepine-Based Serotonin and Dopamine Receptor Antagonists. Molecular Modeling, Further Structure−Activity Relationship Studies, and Identification of Novel Atypical Antipsychotic Agents
Giuseppe Campiani, Stefania Butini, Caterina Fattorusso, Bruno Catalanotti, Sandra Gemma, Vito Nacci, Elena Morelli, Alfredo Cagnotto, Ilario Mereghetti, Tiziana Mennini, Miriana Carli, Patrizia Minetti, M. Assunta Di Cesare, Domenico Mastroianni, Nazzareno Scafetta, Bruno Galletti, M. Antonietta Stasi, Massimo Castorina, Licia Pacifici, Mario Vertechy, Stefano Di Serio, Orlando Ghirardi, Ornella Tinti, and Paolo Carminati
pp 143–157Publication Date (Web): November 27, 2003 (Article)
DOI: 10.1021/jm0309811
Design and Synthesis of Hydroxyethylene-Based Peptidomimetic Inhibitors of Human β-Secretase
Roy K. Hom, Andrea F. Gailunas, Shumeye Mamo, Larry Y. Fang, Jay S. Tung, Donald E. Walker, David Davis, Eugene D. Thorsett, Nancy E. Jewett, Joseph B. Moon, and Varghese John
pp 158–164Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm0304008
10-Ketomorphinan and 3-Substituted-3-desoxymorphinan Analogues as Mixed κ and μ Opioid Ligands: Synthesis and Biological Evaluation of Their Binding Affinity at Opioid Receptors
Ao Zhang, Wennan Xiong, Jean M. Bidlack, James E. Hilbert, Brian I. Knapp, Mark P. Wentland, and John L. Neumeyer
pp 165–174Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm0304156
Effects of Bisphosphonates on the Growth of Entamoeba histolytica and Plasmodium Species in Vitro and in Vivo
Subhash Ghosh, Julian M. W. Chan, Christopher R. Lea, Gary A. Meints, Jared C. Lewis, Zev S. Tovian, Ryan M. Flessner, Timothy C. Loftus, Iris Bruchhaus, Howard Kendrick, Simon L. Croft, Robert G. Kemp, Seiki Kobayashi, Tomoyoshi Nozaki, and Eric Oldfield
pp 175–187Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm030084x
Synthesis, in Vitro Evaluation, and Antileishmanial Activity of Water-Soluble Prodrugs of Buparvaquone
Antti Mäntylä, Tracy Garnier, Jarkko Rautio, Tapio Nevalainen, Jouko Vepsälainen, Ari Koskinen, Simon L. Croft, and Tomi Järvinen
pp 188–195Publication Date (Web): November 26, 2003 (Article)
DOI: 10.1021/jm030868a
Benzoxazinones as PPARγ Agonists. 2. SAR of the Amide Substituent and In Vivo Results in a Type 2 Diabetes Model
Philip J. Rybczynski, Roxanne E. Zeck, Joseph Dudash, Jr., Donald W. Combs, Thomas P. Burris, Maria Yang, Melville C. Osborne, Xiaoli Chen, and Keith T. Demarest
pp 196–209Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm0301888
Effects of pH on the Cytotoxicity of Sodium Trioxodinitrate (Angeli's Salt)
Detcho A. Stoyanovsky, Nina F. Schor, Karen D. Nylander, and Guy Salama
pp 210–217Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm030192j
Chemical Basis for the Biological Activity of Imexon and Related Cyanoaziridines
Bhashyam S. Iyengar, Robert T. Dorr, and William A. Remers
pp 218–223Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm030225v
Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs
Michal Vieth, Miles G. Siegel, Richard E. Higgs, Ian A. Watson, Daniel H. Robertson, Kenneth A. Savin, Gregory L. Durst, and Philip A. Hipskind
pp 224–232Publication Date (Web): November 26, 2003 (Article)
DOI: 10.1021/jm030267j
Cyclodextrin-Derived Diorganyl Tellurides as Glutathione Peroxidase Mimics and Inhibitors of Thioredoxin Reductase and Cancer Cell Growth
Michael McNaughton, Lars Engman, Anne Birmingham, Garth Powis, and Ian A. Cotgreave
pp 233–239Publication Date (Web): December 02, 2003 (Article)
DOI: 10.1021/jm030916r
Folate-Synthesizing Enzyme System as Target for Development of Inhibitors and Inhibitor Combinations against Candida albicans
Synthesis and Biological Activity of New 2,4-Diaminopyrimidines and 4‘-Substituted 4-Aminodiphenyl Sulfones
Thomas Otzen, Ellen G. Wempe, Brigitte Kunz, Rainer Bartels, Gudrun Lehwark-Yvetot, Wolfram Hänsel, Klaus-Jürgen Schaper, and Joachim K. Seydel
pp 240–253Publication Date (Web): December 02, 2003 (Article)
DOI: 10.1021/jm030931w
Syntheses, Calcium Channel Agonist−Antagonist Modulation Activities, and Nitric Oxide Release Studies of Nitrooxyalkyl 1,4-Dihydro-2,6-dimethyl-3-nitro-4-(2,1,3-benzoxadiazol-4-yl)pyridine-5-carboxylate Racemates, Enantiomers, and Diastereomers
Rudong Shan, Carlos Velazquez, and Edward E. Knaus
pp 254–261Publication Date (Web): December 09, 2003 (Article)
DOI: 10.1021/jm030333h
Synthesis and Biological Evaluation of Analogues of 7-Chloro-4,5-dihydro-4- oxo-8-(1,2,4-triazol-4-yl)-1,2,4-triazolo[1,5-a]quinoxaline-2-carboxylic Acid (TQX-173) as Novel Selective AMPA Receptor Antagonists
Daniela Catarzi, Vittoria Colotta, Flavia Varano, Francesca Romana Calabri, Guido Filacchioni, Alessandro Galli, Chiara Costagli, and Vincenzo Carlà
pp 262–272Publication Date (Web): November 26, 2003 (Article)
DOI: 10.1021/jm030906q
Brief Articles
Antimycobacterial Agents. 1. Thio Analogues of Purine
Ashish K. Pathak, Vibha Pathak, Lainne E. Seitz, William J. Suling, and Robert C. Reynolds
pp 273–276Publication Date (Web): November 27, 2003 (Brief Article)
DOI: 10.1021/jm030389b
Highly Diverse Heparan Sulfate Analogue Libraries: Providing Access to Expanded Areas of Sequence Space for Bioactivity Screening
Edwin A. Yates, Scott E. Guimond, and Jeremy E. Turnbull
pp 277–280Publication Date (Web): December 02, 2003 (Brief Article)
DOI: 10.1021/jm0309755