Chemical Biology & Drug Design

Cover image for Vol. 83 Issue 6

June 2014

Volume 83, Issue 6

Pages i–iii, 631–752

  1. Issue Information

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letter
    5. Research Article
    6. Research Letter
    7. Research Articles
    1. Issue Information (pages i–iii)

      Version of Record online: 15 MAY 2014 | DOI: 10.1111/cbdd.12350

  2. Research Articles

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letter
    5. Research Article
    6. Research Letter
    7. Research Articles
    1. Probing the Origin of Structural Stability of Single and Double Stapled p53 Peptide Analogs Bound to MDM2 (pages 631–642)

      Zuojun Guo, Kristina Streu, Goran Krilov and Udayan Mohanty

      Version of Record online: 15 MAY 2014 | DOI: 10.1111/cbdd.12284

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      The conformation and structural stability of single and double stapled all-hydrocarbon cross-linked p53 peptides in solution and when bound to MDM2 are investigated. The free energy released by displacing the hydration sites populating the staple binding pocket was determined. The order of the peptides from lowest to highest binding affinity as determined by the potential of mean forces and weighted histogram analysis methods is in agreement with the experimental data.

    2. Insight into the Structural Features of Pyrazolopyrimidine- and Pyrazolopyridine-based B-RafV600E Kinase Inhibitors by Computational Explorations (pages 643–655)

      Yan Li, Chunxiao Han, Jinghui Wang, Yinfeng Yang, Jingxiao Zhang, Shuwei Zhang and Ling Yang

      Version of Record online: 20 MAR 2014 | DOI: 10.1111/cbdd.12276

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      3D-QSAR modeling, molecular docking, and MD were performed on a series of inhibitors of B-RafV600E kinase. The structural requirements of the interaction between the ligand and the receptor have been uncovered. Besides, we also find that this scaffold of inhibitors may bind to the B-Raf kinase with an ‘L’ conformation and belong to type III binding mode, which is fixed by hydrophobic interaction and hydrogen bonds with residues from hinge region and DFG motif.

    3. Homology and Molecular Dynamics Models of Toll-Like Receptor 7 Protein and Its Dimerization (pages 656–665)

      Chih-Yuan Tseng, Melissa Gajewski, Andrea Danani and Jack A. Tuszynski

      Version of Record online: 20 MAR 2014 | DOI: 10.1111/cbdd.12278

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      A homology model of the toll-like receptor protein 7 monomer was equilibrated using molecular dynamics simulations and compared with an existing model. Several viable models of dimerization and binding site prediction were generated, and docking studies were performed for some of the known toll-like receptor protein 7 ligands. Our docking results indicate that the addition of either imiquimod or 1V209 to a toll-like receptor protein 7 dimer changes an unfavorable interaction into a favorable one.

  3. Research Letter

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letter
    5. Research Article
    6. Research Letter
    7. Research Articles
    1. In Search of Potent 5-HT6 Receptor Inverse Agonists (pages 666–669)

      Greg Hostetler, Derek Dunn, Beth Ann McKenna, Karla Kopec and Sankar Chatterjee

      Version of Record online: 15 MAY 2014 | DOI: 10.1111/cbdd.12279

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      Based on ‘HTS-hit’ compound 1a (Ki = 5.73 μm against h5-HT6), compound 9 (Ki = 14 nm) was developed. Enantiomers of 9 (Ki of 7 nm versus 38 nm) displayed effect of chirality on potency.

  4. Research Article

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letter
    5. Research Article
    6. Research Letter
    7. Research Articles
    1. Effects of Novel Diarylpentanoid Analogues of Curcumin on Secretory Phospholipase A2, Cyclooxygenases, Lipo-oxygenase, and Microsomal Prostaglandin E Synthase-1 (pages 670–681)

      Waqas Ahmad, Endang Kumolosasi, Ibrahim Jantan, Syed N. A. Bukhari and Malina Jasamai

      Version of Record online: 14 MAY 2014 | DOI: 10.1111/cbdd.12280

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      A series of novel diarylpentanoid analogues of curcumin was synthesized by direct coupling of the appropriate aromatic aldehyde with three ketones, namely cyclohexanone, acetone, and cyclopentanone, under base-catalyzed Claisen–Schmidt condensation reaction. These analogues were screened for their inhibitory effects on the activity of secretory phospholipase A2 (sPLA2), cyclooxygenases, soybean lipo-oxygenase as well as microsomal prostaglandin E synthase-1 using in vitro assays.

  5. Research Letter

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letter
    5. Research Article
    6. Research Letter
    7. Research Articles
    1. Bis (histidine) with N2 Vehicle: An Important Skeleton for MR/Chelation Therapy (pages 682–687)

      Pooja Srivastava, Anjani K. Tiwari, Dipti Kakkar Thukral, Vikas Kumar and Anil K. Mishra

      Version of Record online: 15 MAY 2014 | DOI: 10.1111/cbdd.12281

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      Bis (histidine) ethylenediamine tetraacetic acid shows thermodynamic and kinetic stability for chelation as well as MR application as an contrast agent. Further investigation may increase their specificity and pharmacokinetics before commercial exploitation.

  6. Research Articles

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letter
    5. Research Article
    6. Research Letter
    7. Research Articles
    1. Synthesis of New Lipoic Acid Conjugates and Evaluation of Their Free Radical Scavenging and Neuroprotective Activities (pages 688–696)

      Maria Laura Bolognesi, Christian Bergamini, Romana Fato, Joël Oiry, Jean-Jacques Vasseur and Michael Smietana

      Version of Record online: 11 MAY 2014 | DOI: 10.1111/cbdd.12282

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      A series of new lipoic acid derivatives have been synthesized and evaluated for their potential antioxidant and neuroprotective activities. Structure–activity relationship studies comparing lipoic acid derivatives and their corresponding reduced analogues revealed the importance of free thiol functions.

    2. The Discovery of a Novel and Selective Inhibitor of PTP1B Over TCPTP: 3D QSAR Pharmacophore Modeling, Virtual Screening, Synthesis, and Biological Evaluation (pages 697–709)

      Ying Ma, Yuan-Yuan Jin, Ye-Liu Wang, Run-Ling Wang, Xin-Hua Lu, De-Xin Kong and Wei-Ren Xu

      Version of Record online: 15 MAY 2014 | DOI: 10.1111/cbdd.12283

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      The current manuscript describes for the first time a novel class of selective inhibitors of PTP1B over TCPTP by means of the powerful ‘3D QSAR’ technique. Our results further indicate that the new inhibitors hold high potential to become promising drug candidates for developing novel and powerful drugs for diabetes mellitus.

    3. Synthesis of Ranolazine Derivatives Containing the (1S,4S)-2,5-Diazabicyclo[2.2.1]Heptane Moiety and Their Evaluation as Vasodilating Agents (pages 710–720)

      Manuel López-Ortiz, Ivan Monsalvo, Patricia Demare, Cristina Paredes, Dieter Mascher, Carlos Hernández, Marcos Hernández and Ignacio Regla

      Version of Record online: 14 MAY 2014 | DOI: 10.1111/cbdd.12285

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      Two diazabicyclic analogues of ranolazine, (S,S,S)-5 and (S,S,R)-5, and their epimeric mixture showed a vasodilating effect significantly greater than ranolazine. This vasodilating activity has two components, one of them endothelium dependent, due to the release of NO, and the other one due to a direct effect on the vascular smooth muscle. In a manner similar to ranolazine, [(S,S,S)(S,S,R)]-5 and (S,S,R)-5 induce the release of a prostanoid, whose vasoconstrictor effect is masked by the predominant vasodilation induced by these compounds.

    4. Unraveling the Role of Arg4 and Arg6 in the Auto-Inhibition Mechanism of GSK3β From Molecular Dynamics Simulation (pages 721–730)

      Linkai Mou, Molin Li, Shao-Yong Lu, Shuai Li, Qiancheng Shen, Jian Zhang, Chuangang Li and Xuefeng Lu

      Version of Record online: 13 MAY 2014 | DOI: 10.1111/cbdd.12286

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      MD simulations were utilized to unravel the role of Arg4 and Arg6 in the auto-inhibition mechanism of GSK3β.

    5. Molecular Cloning of a Novel Tryptophyllin Peptide from the Skin of the Orange-Legged Monkey Frog, Phyllomedusa hypochondrialis (pages 731–740)

      Ran Wang, Yangjun Lin, Tianbao Chen, Mei zhou, Lei Wang and Chris Shaw

      Version of Record online: 13 MAY 2014 | DOI: 10.1111/cbdd.12287

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      A novel tryptophyllin peptide with bradykinin antagonism effect was identified from the skin extract of the orange-legged monkey frog, Phyllomedusa hypochondrialis. The primary structure was achieved by the combination of LC/MS, Edman degradation, mass spectrometry and deduction from cloned skin-derived cDNA library.

    6. CD44-Targeted Docetaxel Conjugate for Cancer Cells and Cancer Stem-Like Cells: A Novel Hyaluronic Acid-Based Drug Delivery System (pages 741–752)

      Navid Goodarzi, Mohammad H. Ghahremani, Mohsen Amini, Fatemeh Atyabi, Seyed N. Ostad, Nazanin Shabani Ravari, Navid Nateghian and Rassoul Dinarvand

      Version of Record online: 13 MAR 2014 | DOI: 10.1111/cbdd.12288

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      Targeting the cancer stem cells (CSCs) is proposed as novel treatment modality in cancer chemotherapy to prohibit the risk of disease relapse. The study exploits novel docetaxel–macromolecular conjugates, which is prepared using hyaluronic acid and is targeted to breast cancer cells and breast CSCs via CD44 receptor. The conjugates enable preferential anticancer activity on CD44-overexpressing cells in vitro and in vivo.

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