Chemical Biology & Drug Design

Cover image for Vol. 82 Issue 5

November 2013

Volume 82, Issue 5

Pages i–iii, 477–634

  1. Issue Information

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

      Version of Record online: 16 OCT 2013 | DOI: 10.1111/cbdd.12033

  2. Review

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Articles
    5. Research Letters
    1. You have free access to this content
      Cantharidin-Based Small Molecules as Potential Therapeutic Agents (pages 477–499)

      Carlos E. Puerto Galvis, Leonor Y. Vargas Méndez and Vladimir V. Kouznetsov

      Version of Record online: 8 AUG 2013 | DOI: 10.1111/cbdd.12180

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      Chemical and pharmacological information on cantharidin-based SMs was analyzed. The review summarizes new facts about blister beetles metabolites for the period 2006–2012. General synthetic approaches to cantharidin-based small molecules as well as its chemical transformations and potential biological applications were discussed in this mini review that could help to design new SMs modulators from other biological models.

  3. Research Articles

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Articles
    5. Research Letters
    1. TAK1 Inhibition in the DFG-Out Conformation (pages 500–505)

      Iain Kilty, Martin P. Green, Andrew S. Bell, David G. Brown, Peter G. Dodd, Christopher Hewson, Samantha J. Hughes, Christopher Phillips, Thomas Ryckmans, Robert T. Smith, Willem P. van Hoorn, Philip Cohen and Lyn H. Jones

      Version of Record online: 16 OCT 2013 | DOI: 10.1111/cbdd.12169

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      The first example of an inhibitor of the kinase TAK1 that binds in the DFG-out conformation is disclosed. These preliminary studies used kinase-targeted screening and structure-based drug design to create a molecule with dual pharmacological inhibition of p38 and TAK1 that demonstrated significant activity in a cell-based, anti-inflammatory assay.

    2. You have full text access to this OnlineOpen article
      Evaluating the Predictivity of Virtual Screening for Abl Kinase Inhibitors to Hinder Drug Resistance (pages 506–519)

      Osman A. B. S. M. Gani, Dilip Narayanan and Richard A. Engh

      Version of Record online: 30 SEP 2013 | DOI: 10.1111/cbdd.12170

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      Virtual screenings were performed on ABL1 kinase to study inhibitors for wild type and T315 mutant form. In addition, chemoinformatic methods were also applied on kinase inhibitors. We show that virtual screening and ligand-based studies are complementary in understanding the features that should be considered during in silico studies.

    3. Synthesis and SAR Studies of Dual AKT/NF-κB Inhibitors Against Melanoma (pages 520–533)

      Elisa Barile, Surya K. De, Yongmei Feng, Vida Chen, Li Yang, Ze'ev Ronai and Maurizio Pellecchia

      Version of Record online: 25 SEP 2013 | DOI: 10.1111/cbdd.12177

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      We describe SAR studies that led to compound 42 as a potent cellular inhibitor of phosphorylation of AKT1-3 and the NF-κB pathway in melanoma, breast, and prostate cell lines and showed remarkable efficacy in an in vivo melanoma xenograft model with the drug administered orally.

    4. Molecular Dynamics Simulation of Chemokine Receptors in Lipid Bilayer: A Case Study on C–C Chemokine Receptor Type 2 (pages 534–545)

      Mohsen Shahlaei, Afshin Fassihi, Elena Papaleo and Morteza Pourfarzam

      Version of Record online: 10 AUG 2013 | DOI: 10.1111/cbdd.12179

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      In this study, a computational pipeline is exploited to investigate the molecular basis of how the structure of C–C chemokine receptor type 2 is affected by lipid bilayer and antagonist (INCB3344) explicitly.

    5. Synthesis, Antibacterial Activities, and 3D-QSAR of Sulfone Derivatives Containing 1, 3, 4-Oxadiazole Moiety (pages 546–556)

      Pei Li, Juan Yin, Weiming Xu, Jian Wu, Ming He, Deyu Hu, Song Yang and Baoan Song

      Version of Record online: 21 AUG 2013 | DOI: 10.1111/cbdd.12181

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      A series of sulfone derivatives containing 1, 3, 4-oxadiazole moiety were prepared and evaluated for their antibacterial activities against tobacco bacterial wilt and tomato bacterial wilt in vitro and the 3D-QSAR of sulfone derivatives containing 1, 3, 4-oxadiazole moiety based on the antibacterial activity was also described.

    6. Systematic Study of Non-Natural Short Cationic Lipopeptides as Novel Broad-Spectrum Antimicrobial Agents (pages 557–566)

      Sandeep Lohan, Swaranjit S. Cameotra and Gopal S. Bisht

      Version of Record online: 8 AUG 2013 | DOI: 10.1111/cbdd.12182

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      A new series of non-natural short cationic lipopeptides (Mw = 700) was synthesized and screened against a range of pathogenic microbes. The most potent lipopeptide LP16 possessed broad-spectrum antimicrobial activity (MICs in the range of 1.5–6.25 µg/mL against all tested strains). Moreover, the most potent lipopeptides (LP16 and LP23) did not induce drug resistance in S. aureus even after 15 rounds of passaging. In addition, a representative lipopeptide (LP16) showed tryptic stability for 24 h.

    7. Design, Synthesis and Biological Evaluation of 3,9-diazatetraasteranes as Novel Matrilysin Inhibitors (pages 567–578)

      Yanlan Liu, Hongbo Tan, Hong Yan and Xiuqing Song

      Version of Record online: 8 AUG 2013 | DOI: 10.1111/cbdd.12185

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      A series of 3,9-diazatetraasteranes was designed and synthesized as matrilysin inhibitors. These compounds were evaluated for their inhibitory activity against A549 (small cell lung cancer) cells and displayed potent activities.

    8. Copper(I) (Pseudo)Halide Complexes with Neocuproine and Aminomethylphosphines Derived from Morpholine and Thiomorpholine – In Vitro Cytotoxic and Antimicrobial Activity and the Interactions with DNA and Serum Albumins (pages 579–586)

      Radosław Starosta, Aleksandra Bykowska, Agnieszka Kyzioł, Michał Płotek, Magdalena Florek, Jarosław Król and Małgorzata Jeżowska-Bojczuk

      Version of Record online: 10 AUG 2013 | DOI: 10.1111/cbdd.12187

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      A series of copper complexes with tris (aminomethyl) phosphines derived from morpholine or thiomorpholine exhibit a high antimicrobial (against Staphylococcus aureus and Candida albicans) and cytotoxic activity in vitro towards mouse colon carcinoma and human lung adenocarcinoma with IC50 values below 10 μm. To gain insight into the molecular mechanism of biological activity of the complexes, their interactions with plasmid DNA and the human and bovine serum albumins were investigated.

    9. Tricyclic Sesquiterpenes From Vetiveria zizanoides (L.) Nash as Antimycobacterial Agents (pages 587–594)

      Gaurav R. Dwivedi, Shikha Gupta, Sudeep Roy, Komal Kalani, Anirban Pal, Jay P. Thakur, Dharmendra Saikia, Ashok Sharma, Nandan S. Darmwal, Mahendra P. Darokar and Santosh K. Srivastava

      Version of Record online: 21 AUG 2013 | DOI: 10.1111/cbdd.12188

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      Khusenic acid (1) and khusimol (2) both exhibited significant antimycobacterial activity against drug resistant mutants of Mycobacterium smegmatis and virulent strain H37Rv of Mycobacterium tuberculosis by inhibiting DNA gyrase activity.

    10. Design and Synthesis of Imidazolidine-2,4-Dione Derivatives as Selective Inhibitors by Targeting Protein Tyrosine Phosphatase-1B Over T-Cell Protein Tyrosine Phosphatase (pages 595–602)

      Ying Ma, Su-Xia Sun, Xian-Chao Cheng, Shu-Qing Wang, Wei-Li Dong, Run-Ling Wang and Wei-Ren Xu

      Version of Record online: 21 AUG 2013 | DOI: 10.1111/cbdd.12189

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      A set of 12 novel selective inhibitors of PTP1B were found by core hopping method and It is interesting to discover that comp#h exhibited significant selectivity for PTP1B (4.1 μm) over its close homolog TCPTP (>130 μm, 33.66-fold). Through molecular docking, MD simulation and binding free energy calculation, a most likely binding mode was proposed. It is anticipated that the new inhibitors may become potential drug candidates against type-2 diabetes.

    11. Supervised Evolution: Research Concerning the Number of Evolutions that Occur Under Certain Constraints (pages 603–611)

      Lorentz Jäntschi and Sorana D. Bolboacă

      Version of Record online: 10 AUG 2013 | DOI: 10.1111/cbdd.12190

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      A genetic algorithm had been developed to be used in Quantitative Structure-Activity Relationship (QSAR) modeling. Several selection-survival strategies were assessed in terms of number of evolutions expressed as increase in determination coefficients associated to QSAR models. Despite identification of distinct behavior of number of evolution according to selection-survival strategy, in all cases the distribution was Weibull. The deterministic selection strategy might be used anytime when the maximum number of evolution in a shortest time is desired.

    12. Rationally Designed Sulfamides as Glutamate Carboxypeptidase II Inhibitors (pages 612–619)

      Cindy J. Choy, Melody D. Fulton, Austen L. Davis, Mark Hopkins, Joseph K. Choi, Marc O. Anderson and Clifford E. Berkman

      Version of Record online: 25 SEP 2013 | DOI: 10.1111/cbdd.12174

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      This current study explores a new class of GCPII inhibitors, glutamyl sulfamides, which possess a neutral tetrahedral zinc-binding motif. A small library containing six sulfamides was prepared and evaluated for inhibitory potency against purified GCPII. While most inhibitors have potencies in the micromolar range, one showed promising sub-micromolar potency, with the optimal inhibitor in this series being aspartyl-glutamyl sulfamide.

  4. Research Letters

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Articles
    5. Research Letters
    1. N-substituted Piperazinopyridylsteroid Derivatives as Abiraterone Analogues Inhibit Growth and Induce Pro-apoptosis in Human Hormone-independent Prostate Cancer Cell Lines (pages 620–629)

      Dominique Brossard, Ying Zhang, Shozeb M. Haider, Miriam Sgobba, Mohamed Khalid, Rémi Legay, Martine Duterque-Coquillaud, Philippe Galera, Sylvain Rault, Patrick Dallemagne, Safa Moslemi and Laïla El Kihel

      Version of Record online: 16 OCT 2013 | DOI: 10.1111/cbdd.12195

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      Three derivatives showed potent activities only on hormone-independent prostate cancer cell lines DU-145 and PC-3 with 60–85% inhibition of both cell viability and growth at 10 nm with pro-apoptotic mechanism.

    2. Synthesis, Analytical Analysis, and Medicinal Aspect of Novel Benzimidazoles and their Metal Complexes (pages 630–634)

      Sangeeta Agrawal, Rishi Raj Bhatnagar, Anjani Tiwari, Rakesh Srivastava and Upasana sharma

      Version of Record online: 16 OCT 2013 | DOI: 10.1111/cbdd.12201

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      Specific benzimidazoles and their metal analogs that can act as multimodal agent and have non-peptidic CCK-B receptor antagonist were synthesized, characterized, and analyzed in vivo and in vitro for specific cancer treatments.

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