Table of Contents
October 9, 2003
Volume 46, Issue 21
Pages 4365-4624
About the Cover: Connolly surface map of the X-ray structure of the α-thrombin-cyclopentenedicarboxylic acid derivative complex (yellow) at 1.9 Å resolution superimposed on the X-ray structure of the α-thrombin-PPACK complex (magenta) (Thorstensson, F.; et al. J. Med. Chem. 2003, 46, 1165-1179).
Letters
3,6-Dibromocarbazole Piperazine Derivatives of 2-Propanol as First Inhibitors of Cytochrome c Release via Bax Channel Modulation
Agnes Bombrun, Patrick Gerber, Giulio Casi, Olivier Terradillos, Bruno Antonsson, and Serge Halazy
pp 4365–4368Publication Date (Web): September 06, 2003 (Letter)
DOI: 10.1021/jm034107j
Hi-Res PDFFacile and Selective Nanoscale Labeling of Peptides in Solution by Using Photolabile Protecting Groups
Norman Koglin, Manja Lang, Robert Rennert, and Annette G. Beck-Sickinger
pp 4369–4372Publication Date (Web): September 09, 2003 (Letter)
DOI: 10.1021/jm0341251
Esters, Retroesters, and a Retroamide of Palmitic Acid: Pool for the First Selective Inhibitors of N-Palmitoylethanolamine- Selective Acid Amidase
Séverine Vandevoorde, Kazuhito Tsuboi, Natsuo Ueda, Kent-Olov Jonsson, Christopher J. Fowler, and Didier M. Lambert
pp 4373–4376Publication Date (Web): September 04, 2003 (Letter)
DOI: 10.1021/jm0340795
Articles
Molecular Modeling of the Three-Dimensional Structure of Dopamine 3 (D3) Subtype Receptor: Discovery of Novel and Potent D3 Ligands through a Hybrid Pharmacophore- and Structure-Based Database Searching Approach
Judith Varady, Xihan Wu, Xueliang Fang, Ji Min, Zengjian Hu, Beth Levant, and Shaomeng Wang
pp 4377–4392Publication Date (Web): September 03, 2003 (Article)
DOI: 10.1021/jm030085p
Docking Studies on αvβ3 Integrin Ligands: Pharmacophore Refinement and Implications for Drug Design
Luciana Marinelli, Antonio Lavecchia, Kay-E. Gottschalk, Ettore Novellino, and Horst Kessler
pp 4393–4404Publication Date (Web): September 10, 2003 (Article)
DOI: 10.1021/jm020577m
Structure-Based Design of Novel Guanidine/Benzamidine Mimics: Potent and Orally Bioavailable Factor Xa Inhibitors as Novel Anticoagulants
Patrick Y. S. Lam, Charles G. Clark, Renhua Li, Donald J. P. Pinto, Michael J. Orwat, Robert A. Galemmo, John M. Fevig, Christopher A. Teleha, Richard S. Alexander, Angela M. Smallwood, Karen A. Rossi, Matthew R. Wright, Stephen A. Bai, Kan He, Joseph M. Luettgen, Pancras C. Wong, Robert M. Knabb, and Ruth R. Wexler
pp 4405–4418Publication Date (Web): September 17, 2003 (Article)
DOI: 10.1021/jm020578e
Understanding the Antitumor Activity of Novel Hydroxysemicarbazide Derivatives as Ribonucleotide Reductase Inhibitors Using CoMFA and CoMSIA
Anand V. Raichurkar and Vithal M. Kulkarni
pp 4419–4427Publication Date (Web): September 13, 2003 (Article)
DOI: 10.1021/jm030016a
Design and Synthesis of Pyrrolidine-5,5‘-trans-Lactams (5-Oxo-hexahydropyrrolo[3,2-b]pyrroles) as Novel Mechanism-Based Inhibitors of Human Cytomegalovirus Protease. 4. Antiviral Activity and Plasma Stability
Alan D. Borthwick, Dave E. Davies, Peter F. Ertl, Anne M. Exall, Terry M. Haley, Graham J. Hart, Deborah L. Jackson, Nigel R. Parry, Angela Patikis, Naimisha Trivedi, Gordon G. Weingarten, and James M. Woolven
pp 4428–4449Publication Date (Web): September 17, 2003 (Article)
DOI: 10.1021/jm030810w
Three-Dimensional Models for β-Adrenergic Receptor Complexes with Agonists and Antagonists
Kristina E. Furse and Terry P. Lybrand
pp 4450–4462Publication Date (Web): September 17, 2003 (Article)
DOI: 10.1021/jm0301437
Trisubstituted Acridine Derivatives as Potent and Selective Telomerase Inhibitors
R. John Harrison, Javier Cuesta, Gianni Chessari, Martin A. Read, Sanji K. Basra, Anthony P. Reszka, James Morrell, Sharon M. Gowan, Christopher M. Incles, Farial A. Tanious, W. David Wilson, Lloyd R. Kelland, and Stephen Neidle
pp 4463–4476Publication Date (Web): September 06, 2003 (Article)
DOI: 10.1021/jm0308693
Identification and Prediction of Promiscuous Aggregating Inhibitors among Known Drugs
James Seidler, Susan L. McGovern, Thompson N. Doman, and Brian K. Shoichet
pp 4477–4486Publication Date (Web): September 13, 2003 (Article)
DOI: 10.1021/jm030191r
Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 2. Computational Titration and pH Effects in Molecular Models of Neuraminidase−Inhibitor Complexes
Micaela Fornabaio, Pietro Cozzini, Andrea Mozzarelli, Donald J. Abraham, and Glen E. Kellogg
pp 4487–4500Publication Date (Web): September 06, 2003 (Article)
DOI: 10.1021/jm0302593
Generation of Predictive Pharmacophore Models for CCR5 Antagonists: Study with Piperidine- and Piperazine-Based Compounds as a New Class of HIV-1 Entry Inhibitors
Asim Kumar Debnath
pp 4501–4515Publication Date (Web): September 11, 2003 (Article)
DOI: 10.1021/jm030265z
Novel Derivatives of Benzo[b]thieno[2,3-c]quinolones: Synthesis, Photochemical Synthesis, and Antitumor Evaluation
Jasna Dogan Koružnjak, Mira Grdiša, Neda Slade, Branimir Zamola, Krešimir Pavelić, and Grace Karminski-Zamola
pp 4516–4524Publication Date (Web): August 28, 2003 (Article)
DOI: 10.1021/jm0210966
The Discovery of Tadalafil: A Novel and Highly Selective PDE5 Inhibitor. 1: 5,6,11,11a-Tetrahydro-1H-imidazo[1‘,5‘:1,6]pyrido[3,4-b]indole-1,3(2H)-dione Analogues
Alain Daugan, Pascal Grondin, Cécile Ruault, Anne-Charlotte Le Monnier de Gouville, Hervé Coste, Jorge Kirilovsky, François Hyafil, and Richard Labaudinière
pp 4525–4532Publication Date (Web): September 17, 2003 (Article)
DOI: 10.1021/jm030056e
The Discovery of Tadalafil: A Novel and Highly Selective PDE5 Inhibitor. 2: 2,3,6,7,12,12a-hexahydropyrazino[1‘,2‘:1,6]pyrido[3,4-b]indole-1,4-dione Analogues
Alain Daugan, Pascal Grondin, Cécile Ruault, Anne-Charlotte Le Monnier de Gouville, Hervé Coste, Jean Michel Linget, Jorge Kirilovsky, François Hyafil, and Richard Labaudinière
pp 4533–4542Publication Date (Web): September 17, 2003 (Article)
DOI: 10.1021/jm0300577
New Prolyl Oligopeptidase Inhibitors Developed from Dicarboxylic Acid Bis(l-prolyl-pyrrolidine) Amides
Erik A. A. Wallén, Johannes A. M. Christiaans, Elina M. Jarho, Markus M. Forsberg, Jarkko I. Venäläinen, Pekka T. Männistö, and Jukka Gynther
pp 4543–4551Publication Date (Web): September 04, 2003 (Article)
DOI: 10.1021/jm030811o
Design, Synthesis, and Anticancer Properties of 4,4‘-Dihydroxybenzophenone-2,4-dinitrophenylhydrazone and Analogues
Lee Roy Morgan, Kanappan Thangaraj, Blaise LeBlanc, Andrew Rodgers, Lionel T. Wolford, Catherine L. Hooper, Dominic Fan, and Branko S. Jursic
pp 4552–4563Publication Date (Web): September 06, 2003 (Article)
DOI: 10.1021/jm0301080
S-Acyl-2-thioethyl Phosphoramidate Diester Derivatives as Mononucleotide Prodrugs
David Egron, Jean-Louis Imbach, Gilles Gosselin, Anne-Marie Aubertin, and Christian Périgaud
pp 4564–4571Publication Date (Web): September 13, 2003 (Article)
DOI: 10.1021/jm0308444
Structure-Based Design, Synthesis, and Biological Evaluation of Irreversible Human Rhinovirus 3C Protease Inhibitors. 8. Pharmacological Optimization of Orally Bioavailable 2-Pyridone-Containing Peptidomimetics
Peter S. Dragovich, Thomas J. Prins, Ru Zhou, Theodore O. Johnson, Ye Hua, Hiep T. Luu, Sylvie K. Sakata, Edward L. Brown, Fausto C. Maldonado, Tove Tuntland, Caroline A. Lee, Shella A. Fuhrman, Leora S. Zalman, Amy K. Patick, David A. Matthews, Ellen Y. Wu, Ming Guo, Bennett C. Borer, Naresh K. Nayyar, Terence Moran, Lijian Chen, Paul A. Rejto, Peter W. Rose, Mark C. Guzman, Elena Z. Dovalsantos, Steven Lee, Kevin McGee, Michael Mohajeri, Andreas Liese, Junhua Tao, Maha B. Kosa, Bo Liu, Minerva R. Batugo, Jean-Paul R. Gleeson, Zhen Ping Wu, Jia Liu, James W. Meador, III, and Rose Ann Ferre
pp 4572–4585Publication Date (Web): September 17, 2003 (Article)
DOI: 10.1021/jm030166l
Cyclopropane-Containing Polyamine Analogues Are Efficient Growth Inhibitors of a Human Prostate Tumor Xenograft in Nude Mice
Benjamin Frydman, Andrei V. Blokhin, Sara Brummel, George Wilding, Yulia Maxuitenko, Aparajita Sarkar, Subhra Bhattacharya, Dawn Church, Venodhar K. Reddy, John A. Kink, Laurence J. Marton, Aldonia Valasinas, and Hirak S. Basu
pp 4586–4600Publication Date (Web): September 06, 2003 (Article)
DOI: 10.1021/jm030175u
Probing the Interactions of Phosphosulfomannans with Angiogenic Growth Factors by Surface Plasmon Resonance
Siska Cochran, Caiping Li, Jon K. Fairweather, Warren C. Kett, Deirdre R. Coombe, and Vito Ferro
pp 4601–4608Publication Date (Web): September 09, 2003 (Article)
DOI: 10.1021/jm030180y
N-Hydroxy-3-phenyl-2-propenamides as Novel Inhibitors of Human Histone Deacetylase with in Vivo Antitumor Activity: Discovery of (2E)-N-Hydroxy-3-[4-[[(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide (NVP-LAQ824)
Stacy W. Remiszewski, Lidia C. Sambucetti, Kenneth W. Bair, John Bontempo, David Cesarz, Nagarajan Chandramouli, Ru Chen, Min Cheung, Susan Cornell-Kennon, Karl Dean, George Diamantidis, Dennis France, Michael A. Green, Kobporn Lulu Howell, Rina Kashi, Paul Kwon, Peter Lassota, Mary S. Martin, Yin Mou, Lawrence B. Perez, Sushil Sharma, Troy Smith, Eric Sorensen, Francis Taplin, Nancy Trogani, Richard Versace, Heather Walker, Susan Weltchek-Engler, Alexander Wood, Arthur Wu, and Peter Atadja
pp 4609–4624Publication Date (Web): September 13, 2003 (Article)
DOI: 10.1021/jm030235w