Chemical Biology & Drug Design

Cover image for Vol. 83 Issue 5

May 2014

Volume 83, Issue 5

Pages i–iii, 507–629

  1. Issue Information

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

      Version of Record online: 22 APR 2014 | DOI: 10.1111/cbdd.12343

  2. Review

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Letter
    5. Research Articles
    6. Research Letter
    1. Novel Central Nervous System Drug Delivery Systems (pages 507–520)

      Jocelyn Stockwell, Nabiha Abdi, Xiaofan Lu, Oshin Maheshwari and Changiz Taghibiglou

      Version of Record online: 14 MAR 2014 | DOI: 10.1111/cbdd.12268

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      Novel systems of drug delivery to the central nervous system are reviewed. Multiple methods, including invasive and non-invasive methods, are examined.

  3. Research Letter

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Letter
    5. Research Articles
    6. Research Letter
    1. Discovery of Novel Inhibitors of HIV-1 Reverse Transcriptase Through Virtual Screening of Experimental and Theoretical Ensembles (pages 521–531)

      Anthony Ivetac, Sara E. Swift, Paul L. Boyer, Arturo Diaz, John Naughton, John A. T. Young, Stephen H. Hughes and J. Andrew McCammon

      Version of Record online: 24 MAR 2014 | DOI: 10.1111/cbdd.12277

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      The discovery of two potent anti-HIV compounds inhibit HIV replication and block the activity of HIV-1 reverse transcriptase.

  4. Research Articles

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Letter
    5. Research Articles
    6. Research Letter
    1. Folic Acid-Conjugated 4-Amino-Phenylboronate, a Boron-Containing Compound Designed for Boron Neutron Capture Therapy, is an Unexpected Agonist for Human Neutrophils and Platelets (pages 532–540)

      Cesare Achilli, Sushilkumar A. Jadhav, Gianni F. Guidetti, Annarita Ciana, Vittorio Abbonante, Alessandro Malara, Maurizio Fagnoni, Mauro Torti, Alessandra Balduini, Cesare Balduini and Giampaolo Minetti

      Version of Record online: 18 MAR 2014 | DOI: 10.1111/cbdd.12264

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      4-amino-phenylboronate conjugated with folic acid is a possible compound for selective delivery of 10B in boron neutron capture therapy. Its biocompatibility with blood cells was tested. It was completely inert toward erythrocytes, whereas it induced platelet aggregation, neutrophil oxidative burst, and inhibition of platelet progenitor (megakaryocyte) development. Folic acid and 4-amino-phenylboronate are each essentially inert toward blood cells. A new property, which was not present in either of the reactants, appeared in the adduct.

    2. Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase (pages 541–549)

      Kathleen M. Frey, William T. Gray, Krasimir A. Spasov, Mariela Bollini, Ricardo Gallardo-Macias, William L. Jorgensen and Karen S. Anderson

      Version of Record online: 14 MAR 2014 | DOI: 10.1111/cbdd.12266

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      Potent inhibitors of HIV-1 targeting reverse transcriptase are evaluated using X-ray crystallography to elucidate the molecular interactions in the non-nucleoside-binding pocket. Comparison of four crystal structures reveals unique binding modes of the inhibitors that correlate well with their respective potencies. An interaction between conserved residue Pro95 and the 5-Cl of the leading inhibitor may influence an optimal conformation for binding in the pocket and may be further exploited for future optimization of the compound series.

    3. Benzocaine Complexation with p-Sulfonic Acid Calix[n]arene: Experimental (1H-NMR) and Theoretical Approaches (pages 550–559)

      Lucas M. Arantes, Eduardo V. V. Varejão, Karin J. Pelizzaro-Rocha, Cíntia M. S. Cereda, Eneida de Paula, Maicon P. Lourenço, Hélio A. Duarte and Sergio A. Fernandes

      Version of Record online: 14 MAR 2014 | DOI: 10.1111/cbdd.12267

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      The architetures of inclusion complexes between benzocaine and p-sulfonic acid calix[n]arenes were characterized by means of experimental 1H NMR spectroscopy and theoretical calculations. In vitro cytotoxic tests showed that complexation intensifies the intrinsic toxicity of benzocaine, possibly by favoring its partitioning inside of biomembranes.

    4. Preparation, Optimization and Characterization of Bovine Lactoferrin-loaded Liposomes and Solid Lipid Particles Modified by Hydrophilic Polymers Using Factorial Design (pages 560–575)

      Xudong Yao, Craig Bunt, Jillian Cornish, Siew-Young Quek and Jingyuan Wen

      Version of Record online: 14 MAR 2014 | DOI: 10.1111/cbdd.12269

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      Lactoferrin is an ideal candidate for incorporation into a controlled release formulation due to its poor oral bioavailability. In the presence of pectin or chitosan, lactoferrin-loaded particles formed netlike structures consisting of polymeric network in which multiple particles were imbedded. Lactoferrin encapsulated in pectin- and chitosan-modified liposomes and solid lipid particles showed prolonged mean residence time in rat blood and increased the relative bioavailability compared with free drug.

    5. Comparison of Binding Characterization of Two Antiviral Drugs to Human Serum Albumin (pages 576–582)

      Mei Li, Erin McAuley, Yao Zhang, LinLin Kong, Feng Yang, ZuPing Zhou, XiaoYang Wu and Hong Liang

      Version of Record online: 1 FEB 2014 | DOI: 10.1111/cbdd.12270

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      The model on the interactions of antiviral drugs with HSA was built by fluorescence spectroscopy and X-ray crystallography; the binding mechanism and behavior of antiviral drugs to HSA were determined and compared; the interactive associations of drug-drug binding with IIA sub domain of HSA was studied. The results provided guidance for future development of ribavirin and lamivudine based compounds and a drug-HSA delivery system.

    6. Design, Synthesis and Evaluation of Antidepressant Activity of Novel 2-Methoxy 1, 8 Naphthyridine 3-Carboxamides as 5-HT3 Receptor Antagonists (pages 583–591)

      Radhakrishnan Mahesh, Arghya Kusum Dhar, Ankur Jindal and Shvetank Bhatt

      Version of Record online: 14 MAR 2014 | DOI: 10.1111/cbdd.12271

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      Ligand-based design of series of 1,8 naphthyridine carboxamides. Evaluation of 5-HT3 receptor antagonistic activity and antidepressant activity. Three compounds showed promising 5-HT3 receptor antagonistic activity and antidepressant-like activity.

    7. Design, Synthesis and Biological Evaluation of Pyridin-3-yl pyrimidines as Potent Bcr-Abl Inhibitors (pages 592–599)

      Xiaoyan Pan, Jinyun Dong, Hongping Gao, Fang Wang, Yanmin Zhang, Sicen Wang and Jie Zhang

      Version of Record online: 14 MAR 2014 | DOI: 10.1111/cbdd.12272

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      A series of phenylaminopyrimidines was designed and synthesized as potent Bcr-Abl inhibitors. The screening of these rationally designed compounds for antitumor activity had identified three candidate leads which could be further optimized to improve the anticancer activities.

    8. Molecular Dynamics Simulations of Certain RGD-Based Peptides from Kistrin Provide Insight into the Higher Activity of REI-RGD34 Protein at Higher Temperature (pages 600–609)

      Sanjay K. Upadhyay

      Version of Record online: 14 MAR 2014 | DOI: 10.1111/cbdd.12275

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      Modelling the conformational preference of RGD sequence in octapeptide RIPRGDMP at 25 and 42 °C using multiple MD simulations to identify the bioactive conformation required to bind with the platelet receptor αIIbβ3.

    9. The Stereoselectivity of CYP2C19 on R- and S-isomers of Proton Pump Inhibitors (pages 610–621)

      Chuan Tian, Lixin Zhu, Dan Yu, Zhiwei Cao, Tingguo Kang and Ruixin Zhu

      Version of Record online: 14 MAR 2014 | DOI: 10.1111/cbdd.12274

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      Some key residues responsible for the selective binding for R- and S-isomers of omeprazole, lansoprazole, and pantoprazole are disclosed by free energy and alanine scanning analysis. Structural analysis showed that chiral isomers of PPIs employed three conformations to have strong binding affinities with CYP2C19. Based on energetic and structural results, a theoretical pharmacophore model was obtained with the importance of pharmacophore feature being weighted.

  5. Research Letter

    1. Top of page
    2. Issue Information
    3. Review
    4. Research Letter
    5. Research Articles
    6. Research Letter
    1. 7-Chloroquinoline–isatin Conjugates: Antimalarial, Antitubercular, and Cytotoxic Evaluation (pages 622–629)

      Raghu Raj, Christophe Biot, Séverine Carrère-Kremer, Laurent Kremer, Yann Guérardel, Jiri Gut, Philip J. Rosenthal, Delphine Forge and Vipan Kumar

      Version of Record online: 14 MAR 2014 | DOI: 10.1111/cbdd.12273

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      Synthesis, antimalarial, anti-TB, and cytotoxic evaluation of piperazine-tethered 7-chloroquinoline–isatin conjugates.

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