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Chemical Biology & Drug Design

Cover image for Vol. 79 Issue 3

March 2012

Volume 79, Issue 3

Pages i–iii, 235–367

  1. Issue Information

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

      Article first published online: 19 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01320.x

  2. Perspective

    1. Top of page
    2. Issue Information
    3. Perspective
    4. Research Articles
    5. Research Letters
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      Salinomycin – A New Cancer Drug Candidate (pages 235–238)

      Adam Huczynski

      Article first published online: 11 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01287.x

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      Very recently it has been shown that it is possible to selectively kill breast cancer stem cells using the ionophore antibiotic, salinomycin. Its ability to kill cancer stem cells and apoptosis-resistant cancer cells may define salinomycin as a novel anticancer drug. Will salinomycin be new cancer killer?

  3. Research Articles

    1. Top of page
    2. Issue Information
    3. Perspective
    4. Research Articles
    5. Research Letters
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      Synthesis and Biodistribution of a New 99mTc-oxo Complex with Deoxyglucose Dithiocarbamate for Tumor Imaging (pages 239–245)

      Xiao Lin, Zhonghui Jin, Jialei Ren, Yan Pang, Weifang Zhang, Jinfeng Huo, Xuebin Wang, Junbo Zhang and Yanyan Zhang

      Article first published online: 11 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01280.x

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      The deoxyglucose dithiocarbamate (DGDTC) was radiolabelled with 99mTc(V)-glucoheptonate (GH ) to form 99mTcO-DGDTC. The biodistribution of 99mTcO-DGDTC in mice bearing S 180 tumor showed that the complex accumulated in the tumor with good uptake and excellent retention. Single photon emission computed tomography (SPECT) image studies showed there was a visible accumulation in tumor sites, suggesting 99mTcO-DGDTC would be a promising candidate for tumor imaging.

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      Identification of New Peptide Ligands for Epidermal Growth Factor Receptor Using Phage Display and Computationally Modeling their Mode of Binding (pages 246–259)

      Maryam Hamzeh-Mivehroud, Ali Mahmoudpour and Siavoush Dastmalchi

      Article first published online: 11 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01282.x

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      Two novel peptides specific for EGFR were identified using phage display and their potencies in blocking EGF-induced phosphorylation of EGFR were determined. Molecular modeling studies were used to propose the mode of interactions of the peptides to EGFR.

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      Small Molecule Inhibitors of Anthrax Toxin–induced Cytotoxicity Targeted Against Protective Antigen (pages 260–269)

      Charles Rubert Pérez, Daneli López-Pérez, Jean Chmielewski and Mark Lipton

      Article first published online: 11 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01285.x

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      Structure-based design methods were used to identify structures that mimic the key protein–protein interactions of the protective antigen (PA63) heptameric prepore of anthrax toxin. Seven candidate inhibitors were synthesized and tested for their ability to inhibit anthrax toxin-induced cytotoxicity, with three of the agents demonstrating modest inhibition in murine J774A.1 macrophage cells.

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      Inhibitors Incorporating Zinc-Binding Groups Target the GlcNAc-PI de-N-acetylase in Trypanosoma brucei, the Causative Agent of African Sleeping Sickness (pages 270–278)

      Nuha Z. Abdelwahab, Arthur T. Crossman, Lauren Sullivan, Michael A. J. Ferguson and Michael D. Urbaniak

      Article first published online: 19 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01300.x

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      Glycosylphosphatidylinositol biosynthesis is essential for the protozoan parasite Trypanosoma brucei. The N-acetylglucosamine-phosphatidylinositol de-N-acetylase, the enzyme responsible for the second step of GPI biosynthesis, is a zinc metalloenzyme. We have synthesised a series of substrate analogues incorporating zinc binding groups, and report their activity as inhibitors of the trypanosome de-N-acetylase.

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      Synthesis and In Vitro Antifungal Evaluation of 1,3,5-Trisubstituted-2-Pyrazoline Derivatives (pages 279–289)

      Hui Deng, Zhi-Yi Yu, Guan-Ying Shi, Ming-Jing Chen, Ke Tao and Tai-Ping Hou

      Article first published online: 19 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01308.x

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      A series of novel and structurally related 1,3,5-trisustituted-2-pyrazoline derivatives(138) have been synthesized by introducing furan rings regarded as pharmacophores into the scaffold of pyrazolines. The antifungal activities of the synthesized compounds were evaluated against six pathogenic fungi (Valsa mali, Rhizoctonia solani, Fusarium graminearum, Elsinoe ampelina, Alternaria mali, and Gaeumannomyces graminis). The possible structure-activity relationship of those target compounds was also discussed.

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      In Silico and In Vitro Immunomodulatory Studies on Compounds of Lindelofia stylosa (pages 290–299)

      M. Ahmed Mesaik, Almas Jabeen, Sobia A. Halim, Afshan Begum, A. Shukralla Khalid, Muhammad Asif, Beenish Fatima, Zaheer Ul-Haq and M. Iqbal Choudhary

      Article first published online: 19 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01310.x

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      Seventeen natural compounds from Lindolefia stylosa were identified as immunomodulators. These compounds have shown significant inhibitory effects on reactive oxygen species production, T-lymphocyte proliferation, and the production of cytokines IL-1, IL-2, IL-4 and TNF-α

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      Learning From Estrogen Receptor Antagonism: Structure-Based Identification of Novel Antiandrogens Effective Against Multiple Clinically Relevant Androgen Receptor Mutants (pages 300–312)

      Bing Liu, Guoyan Geng, Rongtuan Lin, Cuiyan Ren and Jian Hui Wu

      Article first published online: 11 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01290.x

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      Some AR mutations cause not only insensitivity to currently available antiandrogens, but also convert them into AR agonists which promote growth of the prostate cancer. By learning from ERα-LBD antagonism and comparative structural analysis of ERα-LBD complexes, Dr Wu and his team has constructed a structural model of the wild-type AR-LBD at the antagonistic form and utilized it for virtual screening. This resulted in a novel dual function antiandrogen that inhibits the wild type and multiple clinically-relevant mutant ARs as well as IKKβ.

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      Conformational Similarities and Dissimilarities Between the Stereoisomeric Forms of Endomorphin-2 (pages 313–325)

      Balázs Leitgeb

      Article first published online: 22 DEC 2011 | DOI: 10.1111/j.1747-0285.2011.01275.x

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      Comprehensive structural characterization and comparative conformational analysis were performed on the stereoisomeric forms of opioid tetrapeptide, endomorphin-2. The results obtained from this study indicated that both similarities and dissimilarities could be observed between the stereoisomers of endomorphin-2, with regard to their structural and conformational properties. Nevertheless, this theoretical work supplied several observations concerning the effects of both l-d and cis-trans isomerisms on the three-dimensional structure of parent peptide and its stereoisomeric forms.

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      Synthesis of Aminoquinoline-Based Aminoalcohols and Oxazolidinones and Their Antiplasmodial Activity (pages 326–331)

      Farzad Kobarfard, Vanessa Yardley, Susan Little, Fereidoon Daryaee and Kelly Chibale

      Article first published online: 11 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01278.x

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      Novel aminoquinoline β-aminoalcohol and oxazolidinone derivatives were designed, synthesized and evaluated for in vitro antiplasmodial activity against a chloroquine-sensitive (3D7) and chloroquine-resistant (K1) strains of Plasmodium falciparum.

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      QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware (pages 332–338)

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

      Article first published online: 11 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01279.x

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      CORAL software (http://www.insilico.eu/CORAL) gives robust models for the toxicity to Daphnia magna. Simplified molecular input line entry system (SMILES) is used as representation of the molecular structure for the CORAL models. QSAR models for toxicity of organic substances to D. magna built up by using the CORAL freewar

  4. Research Letters

    1. Top of page
    2. Issue Information
    3. Perspective
    4. Research Articles
    5. Research Letters
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      Taloside Inhibitors of Galectin-1 and Galectin-3 (pages 339–346)

      Patrick M. Collins, Christopher T. Öberg, Hakon Leffler, Ulf J. Nilsson and Helen Blanchard

      Article first published online: 11 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01283.x

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      The design of inhibitors targeting the carbohydrate recognising proteins galectins is an important approach in the fight against cancer. We have elucidated X-ray crystal structures of our synthesised talosides in complex with galectin-1 and galectin- 3, providing the first atomic information on the interactions of galectins with talosides. These results have enabled a structure-based rationale for the specificity differences shown by these galectins toward these talosides and demonstrate new opportunities for further exploitation as specific inhibitors of galectins.

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      Synthesis of Lipophilic Genistein Derivatives and Their Regulation of IL-12 and TNF-α in Activated J774A.1 Cells (pages 347–352)

      Sandra B. R. Castro, Celso O. R. Junior, Caio C. S. Alves, Alyria T. Dias, Lívia L. Alves, Luciano Mazzoccoli, Mateus T. Zoet, Sérgio A. Fernandes, Henrique C. Teixeira, Mauro V. Almeida and Ana Paula Ferreira

      Article first published online: 19 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01296.x

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      This work describes the synthesis and evaluation of the effect of novel lipophilic genistein derivatives on IL-12, TNF-α and NO production by J774A.1 cells. The results show that the modification of genistein enables the generation of non-cytotoxic compounds with increased IL-12 inhibition. The NO production was notably inhibited by the monoester (2, 3) and monoether (6, 7) compounds in a dose-dependent manner.

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      Pharmacophore Modeling, 3D-QSAR Studies, and in-silico ADME Prediction of Pyrrolidine Derivatives as Neuraminidase Inhibitors (pages 353–359)

      Jie Zhang, Xiaoyan Pan, Chen Wang, Fang Wang, Pengfei Li, Wenfang Xu and Langchong He

      Article first published online: 19 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01299.x

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      3D-QSAR studies of a series of pyrrolidine neuraminidase inhibitors were carried out to understand the structural basis for NA inhibitory activity. We firstly generated pharmacophore model of representative compounds using GALAHAD and aligned all the molecules to the model. Then, 3D-QSAR studies were carried out. Herein, pharmacophore modeling, 3D-QSAR studies and in silico ADME prediction of for 49 pyrrolidine derivatives were reported. Pharmacophore modeling, 3D-QSAR and in-silico ADME prediction of pyrrolidine neuraminidase inhibitors were studied.

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      Synthesis and Antileukemic Activity of Novel 2-(4-(2,4-dimethoxybenzoyl)phenoxy)-1-(4-(3-(piperidin-4-yl)propyl)piperidin-1-yl)ethanone Derivatives (pages 360–367)

      Kambappa Vinaya, Chandagirikoppal V. Kavitha, Doddakunche S. Prasanna, Siddappa Chandrappa, Somasagara R. Ranganatha, Sathees C. Raghavan and Kanchugarakoppal S. Rangappa

      Article first published online: 19 JAN 2012 | DOI: 10.1111/j.1747-0285.2011.01307.x

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      A series of novel 2-(4-(2,4-dimethoxybenzoyl)phenoxy)-1-(4-(3-(piperidin-4-yl)propyl) piperidin-1-yl)ethanone derivatives were synthesized and evaluated for their antileukemic activity against two human leukemic cell lines (K562 and CEM). Compound with an electron withdrawing halogen substituent at the para position on the phenyl ring showed excellent in vitro potency against tested human leukemia cells (K562 and CEM).

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