Chemical Biology & Drug Design

Cover image for Vol. 84 Issue 1

July 2014

Volume 84, Issue 1

Pages i–iii, 1–129

  1. Issue Information

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

      Article first published online: 19 JUN 2014 | DOI: 10.1111/cbdd.12364

  2. Review

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Articles
    5. Research Letters
    1. Lead Optimization on Conventional Non-Steroidal Anti-Inflammatory Drugs: An Approach to Reduce Gastrointestinal Toxicity (pages 1–23)

      Tamanna Narsinghani and Rajesh Sharma

      Article first published online: 13 MAR 2014 | DOI: 10.1111/cbdd.12292

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      In order to provide an effective treatment for inflammatory disorders, the design of novel non-steroidal anti-inflammatory drugs has been widely described as a new therapeutic approach, aiming at obtaining new non-steroidal anti-inflammatory drugs, devoid of the side-effects commonly associated with conventional non-steroidal anti-inflammatory drugs. One of these approaches is based on the introduction of pharmacophores aiming at improving the selectivity for COX-2. The present review is focusing on ways to reduce gastrointestinal toxicity associated with the use of non-steroidal anti-inflammatory drugs.

  3. Research Articles

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Articles
    5. Research Letters
    1. You have full text access to this OnlineOpen article
      A Bifurcated Proteoglycan Binding Small Molecule Carrier for siRNA Delivery (pages 24–35)

      Matt Gooding, Derick Adigbli, A. W. Edith Chan, Roberta J. Melander, Alexander J. MacRobert and David L. Selwood

      Article first published online: 13 MAY 2014 | DOI: 10.1111/cbdd.12295

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      A bifurcated guanidylated small molecule is modeled to access different clusters of sulfate esters in proteoglycans bound to the cell surface. Modular synthesis gives ready access to these molecules which have potential for the delivery of siRNA.

    2. Antibody Against N-terminal Domain of Phospholipid Scramblase 1 Induces Apoptosis in Colorectal Cancer Cells Through the Intrinsic Apoptotic Pathway (pages 36–43)

      Chun-Yu Chen, Jinn-Shiun Chen, Yeh-Pin Chou, Yung-Bin Kuo, Chung-Wei Fan and Err-Cheng Chan

      Article first published online: 7 JUN 2014 | DOI: 10.1111/cbdd.12347

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      Treatment with an antiphospholipid scramblase 1 antibody (NP1) inhibited cell proliferation in colorectal cancer cell line. NP1 induced cell apoptosis primary through the intrinsic apoptotic pathway.

    3. chem-path-tracker: An Automated Tool to Analyze Chemical Motifs in Molecular Structures (pages 44–53)

      João V. Ribeiro, N. M. F. S. A. Cerqueira, Pedro A. Fernandes and Maria J. Ramos

      Article first published online: 7 JUN 2014 | DOI: 10.1111/cbdd.12349

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      Chem-Bio-Tracker allows the location of relevant chemical motifs in protein structures using a modified version of the Dijkstra's algorithm. The chemical motifs can be a small group of residues or structure protein fragments with highly conserved properties that have important biological functions. To simplify this sort of analysis, we developed a GUI that was embedded in VMD. The chem-path-tracker package is distributed as an independent platform and can be found at http://www.fc.up.pt/PortoBioComp/database/doku.php?id=chem-path-tracker.

    4. Novel Fragment-Based QSAR Modeling and Combinatorial Design of Pyrazole-Derived CRK3 Inhibitors as Potent Antileishmanials (pages 54–62)

      Sukriti Goyal, Jaspreet K. Dhanjal, Chetna Tyagi, Manisha Goyal and Abhinav Grover

      Article first published online: 14 MAY 2014 | DOI: 10.1111/cbdd.12290

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      A novel fragment-based QSAR model has been developed using 22 pyrazole-derived compounds exhibiting inhibitory activity against Leishmanial CRK3. Based on the fragment-based QSAR model, a combinatorial library was generated, and top two compounds were reported after predicting their activity. The analysis carried out in this study provides a substantial basis for consideration of the designed pyrazole-based leads as potent antileishmanial drugs.

    5. Identification of Novel Compounds for Human Bitter Taste Receptors (pages 63–74)

      Mingfei Ji, Xubo Su, Xiaohong Su, Yingyi Chen, Wenkang Huang, Jian Zhang, Zhaobin Gao, Chuangang Li and Xuefeng Lu

      Article first published online: 28 FEB 2014 | DOI: 10.1111/cbdd.12293

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      In this study, a heterogeneous cell expression system was identified and approximately 24 TAS2Rs were characterized with an array of potential bitter compounds.

    6. Modeling of Compound Profiling Experiments Using Support Vector Machines (pages 75–85)

      Jenny Balfer, Kathrin Heikamp, Stefan Laufer and Jürgen Bajorath

      Article first published online: 13 MAR 2014 | DOI: 10.1111/cbdd.12294

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      Compound profiling experiments were modeled using different support vector machine (SVM) approaches. Combined target-based SVM classifiers reached or exceeded the performance of more complex regression-based and structural SVM classifiers. Predicted and experimentally observed compound activity profiles were analyzed in detail.

    7. Structural Factors Affecting Cytotoxic Activity of (E)-1-(Benzo[][1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-one Derivatives (pages 86–91)

      Marek T. Konieczny, Anita Bułakowska, Justyna Polak, Danuta Pirska, Wojciech Konieczny, Patrycja Gryń, Andrzej Skladanowski, Michał Sabisz, Krzysztof Lemke, Anna Pieczykolan, Marlena Gałązka, Katarzyna Wiciejowska and Joanna Wietrzyk

      Article first published online: 28 FEB 2014 | DOI: 10.1111/cbdd.12296

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      Structural factors responsible for exceptionally high cytotoxic activity of the title chalcones were identified by synthesis and testing of analogs deprived of particular structural fragments.

    8. A Facile One-Pot Synthesis of 2-Arylamino-5-Aryloxylalkyl-1,3,4-Oxadiazoles and Their Urease Inhibition Studies (pages 92–98)

      Tashfeen Akhtar, Muhammad A. Khan, Jamshed Iqbal, Peter G. Jones and Shahid Hameed

      Article first published online: 5 JUN 2014 | DOI: 10.1111/cbdd.12297

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      One-pot synthesis of submitted 1,3,4-oxadiazoles was successfully achieved. The synthesized compounds were found very potent inhibitors of urease, besides exhibiting antibacterial activities.

    9. Computational Inhibition Studies of the Human Proteasome by Argyrin-Based Analogues with Subunit Specificity (pages 99–107)

      Eriketi Z. Loizidou and Constantinos D. Zeinalipour-Yazdi

      Article first published online: 12 MAY 2014 | DOI: 10.1111/cbdd.12298

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      Three-dimensional models of the humanized proteasome active sites β1, β2 and β5 were developed and used to study the subunit selectivity of proteasome inhibitors, argyrin A and F. Site-specific interactions and a probability-based specificity parameter derived in this study adequately explained the different subunit selectivities that are observed for each analogue. Based on this model and on maximizing site-specific interactions, two new argyrin analogues are proposed as selective inhibitors of the caspase-like (β1 site) activity.

    10. In vitro Evaluation of Doxorubicin-Incorporated Magnetic Albumin Nanospheres (pages 108–115)

      Ayça Zeybek, Gülşah Şanlı-Mohamed, Güliz Ak, Habibe Yılmaz and Şenay H. Şanlıer

      Article first published online: 12 MAY 2014 | DOI: 10.1111/cbdd.12300

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      In this study, we found that M-DOX-BSA-NPs provide many advantages as targeted drug delivery, enhanced drug killing ability and bioavailability based on cytotoxicity, flow cytometry, and confocal microscopy image results.

  4. Research Letters

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Articles
    5. Research Letters
    1. A Lectin from Spatholobus parviflorus Inhibits Aspergillus flavus α-Amylase: Enzyme Kinetics and Thermodynamic Studies (pages 116–122)

      Ignatius Tintu, Joseph Abhilash, Kalarickal V. Dileep, Anu Augustine, Madathilkovilakath Haridas and Chittalakkottu Sadasivan

      Article first published online: 13 MAR 2014 | DOI: 10.1111/cbdd.12291

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      It has been proposed that α-amylase inhibitors may limit the ability of the fungus to produce aflatoxins. α-amylase is a potent target for the development of anti-fungal agents. Spatholobus parviflorus seed lectin (SPL) can inhibit the growth of A flavus with a MIC value of 1.5 mg/mL.

    2. Discovery of the Highly Potent Fluoroquinolone-Based Benzothiazolyl-4-thiazolidinone Hybrids as Antibacterials (pages 123–129)

      Rahul V. Patel and Se Won Park

      Article first published online: 19 MAY 2014 | DOI: 10.1111/cbdd.12299

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      A truly rationalized design of a new class of 4-thiazolidinones revealed potent antibacterial efficacies with lowest MICs 1–2 μg/mL when compared to control drug ciprofloxacin at 3.12–6.25 μg/mL. Combination of electron-withdrawing substituent on the benzothiazole ring and norfloxacin entity furnished anti-Gram-positive effects, as well as combination of electron-releasing substituent with ciprofloxacin entity furnished anti-Gram-negative potency. Two thiazole rings positively enhanced the potency of the final scaffolds.

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