Chemical Biology & Drug Design

Cover image for Vol. 82 Issue 6

December 2013

Volume 82, Issue 6

Pages i–iii, 635–760

  1. Issue Information

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

      Article first published online: 25 NOV 2013 | DOI: 10.1111/cbdd.12034

  2. Research Articles

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Review
    5. Research Articles
    6. Research Letters
    1. A New i, i + 3 Peptide Stapling System for α-Helix Stabilization (pages 635–642)

      So Youn Shim, Young-Woo Kim and Gregory L. Verdine

      Article first published online: 30 OCT 2013 | DOI: 10.1111/cbdd.12231

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      As part of our ongoing effort to explore the scope and utility of all-hydrocarbon peptide stapling systems, we have investigated and report herein the properties of a new i,+ 3 stapling system that employs a 6-carbon cross-link.

  3. Review

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Review
    5. Research Articles
    6. Research Letters
    1. You have free access to this content
      Prodrugs Design Based on Inter- and Intramolecular Chemical Processes (pages 643–668)

      Rafik Karaman

      Article first published online: 25 OCT 2013 | DOI: 10.1111/cbdd.12224

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      This review discusses a novel prodrug approach which implies prodrug design based on enzyme models that were utilized for mimicking enzyme catalysis. The computational approach exploited for the prodrugs design involves molecular orbital and molecular mechanics calculations and correlations between experimental and calculated values of intramolecular processes that were experimentally studied to assign the factors determining the reaction rates.

  4. Research Articles

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Review
    5. Research Articles
    6. Research Letters
    1. Synthesis and 3D-QSAR Analysis of 2-Chloroquinoline Derivatives as H37RV MTB Inhibitors (pages 669–684)

      Ranjan C. Khunt, Vijay M. Khedkar and Evans C. Coutinho

      Article first published online: 25 NOV 2013 | DOI: 10.1111/cbdd.12178

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      A series of 1 chloroquinoline bearing pyridine and pyrimidine ring system and fluoro/bromo at C-3 and C-6 of the quinoline ring were synthesized and evaluated for their antimycobacterial activity. The MIC data of antitubercular activity was performed for 3D QSAR analysis.

    2. Particle swarm optimization and genetic algorithm as feature selection techniques for the QSAR modeling of imidazo[1,5-a]pyrido[3,2-e]pyrazines, inhibitors of phosphodiesterase 10A (pages 685–696)

      Mohammad Goodarzi, Wouter Saeys, Omar Deeb, Sigrid Pieters and Yvan Vander Heyden

      Article first published online: 19 SEP 2013 | DOI: 10.1111/cbdd.12196

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      Molecular Descriptors are calculated based on the structure determination. GA and PSO are applied as Feature selection methods. QSAR models are built with linear and nonlinear techniques (only when few descriptors are selected).

    3. Assessment of Leishmanicidal and Trypanocidal Activities of Aliphatic Diamine Derivatives (pages 697–704)

      Celina N. Yamanaka, Raquel B. Giordani, Celso O. Rezende Jr, Iriane Eger, Rafael L. Kessler, Maiko L. Tonini, Milene H. de Moraes, Debora P. Araújo, Jose A. Zuanazzi, Mauro V. de Almeida and Mario Steindel

      Article first published online: 10 AUG 2013 | DOI: 10.1111/cbdd.12191

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      Two novel lipophilic diamines with potent and selective leishmanicidal and trypanocidal activity are described. N-tetradecyl-1,4-butanediamine killed intracellular forms of Leishmania braziliensis and Leishmania chagasi in low micromolar concentrations. N-decyl-1,6-hexanediamine was six times more effective than the reference drug Benznidazole against T. cruzi amastigotes. These compounds are promising lead molecules for the development of new drugs against protozoan diseases.

    4. Combining Structure-Based Pharmacophore and In Silico Approaches to Discover Novel Selective Serotonin Reuptake Inhibitors (pages 705–717)

      Zheng-Li Zhou, Hsuan-Liang Liu, Josephine W. Wu, Cheng-Wen Tsao, Wei-Hsi Chen, Kung-Tien Liu and Yih Ho

      Article first published online: 10 AUG 2013 | DOI: 10.1111/cbdd.12192

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      In this study, we firstly combined the structure-based pharmacophore model with other CADD approaches, including virtual screening, ADMET prediction, molecular docking and MD simulation to search potent SSRIs from NCI database. Finally, only two compounds were identified as potential leads.

    5. Homology Modeling, Docking Studies and Molecular Dynamic Simulations Using Graphical Processing Unit Architecture to Probe the Type-11 Phosphodiesterase Catalytic Site: A Computational Approach for the Rational Design of Selective Inhibitors (pages 718–731)

      Elena Cichero, Pasqualina D'Ursi, Marco Moscatelli, Olga Bruno, Alessandro Orro, Chiara Rotolo, Luciano Milanesi and Paola Fossa

      Article first published online: 26 AUG 2013 | DOI: 10.1111/cbdd.12193

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      This work presents a computational approach on PDE11 to derive a predictive model of the enzyme, able to guide the identification and the synthesis of new selective inhibitors.

    6. Synthesis of Methoxy-substituted Chalcones and in vitro Evaluation of their Anticancer Potential (pages 732–742)

      Kannatt Radhakrishnan Ethiraj, Jesil Mathew Aranjani and Fazlur-Rahman Nawaz Khan

      Article first published online: 25 NOV 2013 | DOI: 10.1111/cbdd.12184

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      Simple, highly efficient procedure from 2-naphtylethanone, 1 and aromatic aldehydes, 2 is reported. The in vitro cytotoxicity activity of the chalcones against a panel of three human cancer cell lines was explored. The tested compounds were found to possess significant cytotoxic activity. DNA stand break and damage was quantified by alkaline comet assay. Flow cytometric analysis and chromatin condensation studies revealed the apoptotic nature of the compounds.

    7. Volarea – A Bioinformatics Tool to Calculate the Surface Area and the Volume of Molecular Systems (pages 743–755)

      João V. Ribeiro, Juan A. C. Tamames, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes and Maria J. Ramos

      Article first published online: 25 OCT 2013 | DOI: 10.1111/cbdd.12197

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      VolArea is a new software that allows for a rapid and fully automated analysis of the surface area and volume of molecular structures, as well as the volume of molecular cavities.

  5. Research Letters

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Review
    5. Research Articles
    6. Research Letters
    1. Improving the Thrombin Inhibitory Activity of Glycyrrhizin, a Triterpenic Saponin, Through a Molecular Simplification of the Carbohydrate Moiety (pages 756–760)

      Fernando T. de Paula, Petrina Q. Frauches, Conrado Pedebos, Markus Berger, Simone C. B. Gnoatto, Grace Gossmann, Hugo Verli, Jorge A. Guimarães and Cedric S. Graebin

      Article first published online: 25 OCT 2013 | DOI: 10.1111/cbdd.12204

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      We report in this article the semisynthesis and the in vitro thrombin inhibitory activity of the glycyrrhetinic acid hemiphthalic ester 3b. This activity was found to be more pronounced than of the saponin glycyrrhizin.

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