Chemical Biology & Drug Design

Cover image for Vol. 77 Issue 5

May 2011

Volume 77, Issue 5

Pages i–iii, 301–398

  1. Issue Information

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letters
    5. Calendar of Events – May 2011
    1. Issue Information (pages i–iii)

      Article first published online: 13 APR 2011 | DOI: 10.1111/j.1747-0285.2011.01122.x

  2. Research Articles

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letters
    5. Calendar of Events – May 2011
    1. You have free access to this content
      Understanding Small-Molecule Binding to MDM2: Insights into Structural Effects of Isoindolinone Inhibitors from NMR Spectroscopy (pages 301–308)

      Christiane Riedinger, Martin E. Noble, David J. Wright, Florian Mulks, Ian R. Hardcastle, Jane A. Endicott and James M. McDonnell

      Article first published online: 1 MAR 2011 | DOI: 10.1111/j.1747-0285.2011.01091.x

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      The interaction between MDM2 and p53 is a major target in anti-cancer drug design. In this paper, we describe the interaction of isoindolinone inhibitors with MDM2, as characterised by NMR spectroscopy. Isoindolinone inhibitors bind specifically to the MDM2 p53 binding-site and exploit the same sub-pockets used by p53, as well as nutlin and spirooxindole inhibitors.

    2. Synthesis and Studies on Three-Compartment Flavone-Containing Combi-Molecules Designed to Target EGFR, DNA, and MEK (pages 309–318)

      Anne-Laure Larroque-Lombard, Margarita Todorova, Qiu Qiyu and Bertrand Jean-Claude

      Article first published online: 25 MAR 2011 | DOI: 10.1111/j.1747-0285.2011.01098.x

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      Studies on compounds designed to degrade into a MEK and EGFR inhibitor + a DNA-directed species are described.

    3. Discovery of Small Peptide Antagonists of PED/PEA15–D4α Interaction from Simplified Combinatorial Libraries (pages 319–327)

      Pasqualina Liana Scognamiglio, Nunzianna Doti, Paolo Grieco, Carlo Pedone, Menotti Ruvo and Daniela Marasco

      Article first published online: 1 MAR 2011 | DOI: 10.1111/j.1747-0285.2011.01094.x

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      By a simplified approach small synthetic peptide libraries were screened to identify inhibitors of the complex between PED/PEA15 and D4α that is involved in molecular mechanisms of insulin resistance in type 2 diabetes. Small peptide sequences having H-donor groups and aromatic rings on specific positions are able to inhibit the complex and are promising scaffolds that could be converted into higher-affinity inhibitor compounds.

    4. Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis-Diazacyclic Libraries (pages 328–342)

      Fabian López-Vallejo, Adel Nefzi, Andreas Bender, John R. Owen, Ian T. Nabney, Richard A. Houghten and José L. Medina-Franco

      Article first published online: 1 MAR 2011 | DOI: 10.1111/j.1747-0285.2011.01100.x

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      We conducted a comprehensive chemoinformatic analysis of combinatorial libraries obtained from “libraries from libraries”, a diversity-oriented synthesis (DOS) approach. It is demonstrated that libraries from libraries generates compounds truly diverse in both structural and property space. The approaches presented here are general and can be applied to assess the diversity of any other DOS library, or any other compound collection.

    5. Simplified Molecular Input-Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV-1 Integrase Inhibitors (pages 343–360)

      Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati and Giuseppina Gini

      Article first published online: 25 MAR 2011 | DOI: 10.1111/j.1747-0285.2011.01109.x

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      InChI-based optimal descriptors give more robust prediction for anti-HIV-1 activity (pEC50) than analogical descriptors calculated with SMILES.

    6. CoMSIA Study on Substituted Aryl Alkanoic Acid Analogs as GPR40 Agonists (pages 361–372)

      Aaditya Bhatt, Pallav D. Patel, Maulik R. Patel, Satyakam Singh, Cesar A. Lau-Cam and Tanaji T. Talele

      Article first published online: 25 MAR 2011 | DOI: 10.1111/j.1747-0285.2011.01112.x

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      CoMSIA study was carried out on a series of aryl alkanoic acid analogs as GPR40 agonists. CoMSIA contour maps were found to be complementary to the active site topology of GPR40 receptor model derived previously from site-directed mutagenesis and homology modeling techniques.

    7. First Pharmacophore Model of CCR3 Receptor Antagonists and its Homology Model-Assisted, Stepwise Virtual Screening (pages 373–387)

      Vaibhav Jain, Parameswaran Saravanan, Akanksha Arvind and Chethampadi Gopi Mohan

      Article first published online: 1 MAR 2011 | DOI: 10.1111/j.1747-0285.2011.01088.x

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      CCR3, a GPCR receptor plays a central role in allergic inflammation and is an important drug target for inflammatory diseases. Identification of active site residues by homology model assisted step-wise virtual screening will reveal its structure-based inhibitor design study.

    8. Kinetics of Formation for Lanthanide (III) Complexes of DTPA-(Me-Trp)2 used as Imaging Agent (pages 388–392)

      Anjani K. Tiwari, Deepa Sinha, Anupama Datta, Dipti Kakkar and Anil K. Mishra

      Article first published online: 25 MAR 2011 | DOI: 10.1111/j.1747-0285.2011.01103.x

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      The safety of Gd3+ complexes is evaluated by determining the acute toxicity or the long-term residual of Gd3+ in the body which depends primarily on the amount of free Gd3+ released by the dissociation of its complexes. The extent of dissociation depends on the selectivity of the ligand for Gd3+ over the endogenous metals (such as Zn2+) and on the kinetic stabilities of the complexes. The selectivity is determined, for example, as the ratio of the stability constants of the Gd3+ and Zn2+ complexes. If the rate of dissociation is much lower than the rate of excretion of the complex from the body (t1/2=1.5 h), then the system is far from equilibrium and the extent of dissociation is determined by the inertness of the complex.

  3. Research Letters

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letters
    5. Calendar of Events – May 2011
    1. Comparison of the Non-Nucleoside Reverse Transcriptase Inhibitor Lersivirine with its Pyrazole and Imidazole Isomers (pages 393–397)

      Lyn H. Jones, Gill Allan, Romuald Corbau, Donald S. Middleton, Charles E. Mowbray, Sandra D. Newman, Chris Phillips, Rob Webster and Mike Westby

      Article first published online: 29 MAR 2011 | DOI: 10.1111/j.1747-0285.2011.01113.x

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      Lersivirine is a potent non-nucleoside reverse transcriptase inhibitor with exceptional mutant resilience. Here we compare the pharmacological and pharmacokinetic profile of lersivirine with its pyrazole and imidazole isomers.

  4. Calendar of Events – May 2011

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letters
    5. Calendar of Events – May 2011
    1. Calendar of Events – May 2011 (page 398)

      Article first published online: 13 APR 2011 | DOI: 10.1111/j.1747-0285.2011.01123.x

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