Chemical Biology & Drug Design

Cover image for Vol. 81 Issue 5

May 2013

Volume 81, Issue 5

Pages i–i, 553–673

  1. Issue Information

    1. Top of page
    2. Issue Information
    3. Commentary
    4. Reviews
    5. Research Articles
    1. Issue Information (page i)

      Version of Record online: 24 APR 2013 | DOI: 10.1111/cbdd.12027

  2. Commentary

    1. Top of page
    2. Issue Information
    3. Commentary
    4. Reviews
    5. Research Articles
    1. Activity Cliffs: Facts or Artifacts? (pages 553–556)

      José L. Medina-Franco

      Version of Record online: 24 APR 2013 | DOI: 10.1111/cbdd.12115

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      The concept of activity cliffs, of interest in drug discovery, is easy to understand but how to distinguish real from apparent cliffs in compound data sets is still controversial. This commentary put together and discusses some of the major aspects that have questioned if activity cliffs detected in experimental and computational studies really exist.

  3. Reviews

    1. Top of page
    2. Issue Information
    3. Commentary
    4. Reviews
    5. Research Articles
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      1,3,4-Thiadiazole and its Derivatives: A Review on Recent Progress in Biological Activities (pages 557–576)

      Abhishek Kumar Jain, Simant Sharma, Ankur Vaidya, Veerasamy Ravichandran and Ram Kishore Agrawal

      Version of Record online: 24 APR 2013 | DOI: 10.1111/cbdd.12125

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      The 1,3,4-thiadiazole nucleus is one of the most important and well known heterocyclic nuclei, which is a common and integral feature of a variety of natural products and medicinal agents. Thiadiazole nucleus is present as a core structural component in an array of drug categories.

  4. Research Articles

    1. Top of page
    2. Issue Information
    3. Commentary
    4. Reviews
    5. Research Articles
    1. α-Substitution Effects on the Ease of S[RIGHTWARDS ARROW]N-Acyl Transfer in Aminothioesters (pages 577–582)

      Bahaa El-Dien M. El-Gendy, Ebrahim H. Ghazvini Zadeh, Ania C. Sotuyo, Girinath G. Pillai and Alan R. Katritzky

      Version of Record online: 24 APR 2013 | DOI: 10.1111/cbdd.12092

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      Spatial distance, b(N-C), between the terminal amine and the thioester carbon is shortened by α-C(O)X (X = OH, OMe, NH2) substituents.

    2. Pharmacophore, 3D-QSAR, and Bayesian Model Analysis for Ligands Binding at the Benzodiazepine Site of GABAA Receptors: the Key Roles of Amino Group and Hydrophobic Sites (pages 583–590)

      Ying Yang, Wei Zhang, Jiagao Cheng, Yun Tang, Yanqing Peng and Zhong Li

      Version of Record online: 26 MAR 2013 | DOI: 10.1111/cbdd.12100

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      Pharmacophore modeling, 3D-QSAR analysis and Bayesian model studies have been performed on ligands binding at the BZD site. All the results revealed that a hydrogen-bond donor (e.g. N-H) and a hydrophobic group (e.g. Br) are critical structural features for the ligands binding at the BZD site. That could be useful in future ligand design of GABAA receptor.

    3. Synthesis and Biological Evaluation of [1,2,4]Triazolo[3,4-a]phthalazine and Tetrazolo[5,1-a]phthalazine Derivatives Bearing Substituted Benzylpiperazine Moieties as Positive Inotropic Agents (pages 591–599)

      Yan Wu, Liang-Peng Sun, Long-Xu Ma, Jian Che, Ming-Xia Song, Xun Cui and Hu-Ri Piao

      Version of Record online: 26 MAR 2013 | DOI: 10.1111/cbdd.12101

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      Two series of [1,2,4]triazolo[3,4-a]phthalazine and tetrazolo[5,1-a]phthalazine derivatives were synthesized and evaluated for their positive inotropic activity by measuring left atrium stroke volume on isolated rabbit-heart preparations.

    4. Diversity in Structural Consequences of MexZ Mutations in Pseudomonas aeruginosa (pages 600–606)

      Samad Jahandideh

      Version of Record online: 24 APR 2013 | DOI: 10.1111/cbdd.12104

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      Structural consequences of four MexZ mutations, including L25P, G46V, P151L, and S202F, have been explored based on the known structure of MexZ using both molecular modeling and molecular dynamics methods.

    5. Evaluation of Coumarin and Neoflavone Derivatives as HCV NS5B Polymerase Inhibitors (pages 607–614)

      Daniel B. Nichols, Raquel A. C. Leão, Amartya Basu, Maksim Chudayeu, Paula de F. de Moraes, Tanaji T. Talele, Paulo R. R. Costa and Neerja Kaushik-Basu

      Version of Record online: 4 APR 2013 | DOI: 10.1111/cbdd.12105

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      Bicyclic scaffold bearing compounds related to coumestan, such as coumarin and neoflavone derivatives have been explored as hepatitis C virus (HCV) NS5B polymerase inhibitors. The most potent comarin 8a was mapped to bind thumb pocket (TP)-1 of NS5B. Molecualr docking analysis of 8a revelead clues for SAR optimization of the coumarin scaffold.

    6. Semi-Synthetic Mithramycin SA Derivatives with Improved AntiCancer Activity (pages 615–624)

      Daniel Scott, Jhong-Min Chen, Younsoo Bae and Jürgen Rohr

      Version of Record online: 4 APR 2013 | DOI: 10.1111/cbdd.12107

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      Semi-synthetic modification was used to transform the previously disregarded mithramycin analogue, MTM SA, into a valuable molecule with interesting anti-cancer activity. MTM SA was biologically produced and subsequently synthetically modified with a number of unique side chains, resulting in a new class of mithramycin derivatives.

    7. 4-Aminoquinoline-Triazine-Based Hybrids with Improved In Vitro Antimalarial Activity Against CQ-Sensitive and CQ-Resistant Strains of Plasmodium falciparum (pages 625–630)

      Sunny Manohar, Shabana I. Khan and Diwan S. Rawat

      Version of Record online: 24 APR 2013 | DOI: 10.1111/cbdd.12108

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      Systematic chemical modification in the triazine moiety covalently attached via suitable linkers to 4-amino-7-chloroquinolines yielded a series of new 7-chloro-4-aminoquinoline-triazine hybrids exhibiting high in vitro activity against CQ-resistant and CQ-sensitive strains of P. falciparum without any toxicity against mammalian cells.

    8. Sulfated Small Molecules Targeting EBV in Burkitt Lymphoma: From In Silico Screening to the Evidence of In Vitro Effect on Viral Episomal DNA (pages 631–644)

      Raquel T. Lima, Hugo Seca, Andreia Palmeira, Miguel X. Fernandes, Felipe Castro, Marta Correia-da-Silva, Maria S. J. Nascimento, Emília Sousa, Madalena Pinto and M. Helena Vasconcelos

      Version of Record online: 4 APR 2013 | DOI: 10.1111/cbdd.12109

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      The compounds: did not greatly affect cellular viability; decresed EBV DNA load; and reduced LMP1 protein expression.

    9. Chiral Bicyclic Tetramates as Non-Planar Templates for Chemical Library Synthesis (pages 645–649)

      Muhammad Anwar and Mark G. Moloney

      Version of Record online: 24 APR 2013 | DOI: 10.1111/cbdd.12110

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      Chiral tetramates are readily prepared and may be used to generate libraries suitable for drug development.

    10. A Novel Approach to Active Compounds Identification Based on Support Vector Regression Model and Mean Impact Value (pages 650–657)

      Jian-Lan Jiang, Xin Su, Huan Zhang, Xiao-Hang Zhang and Ying-Jin Yuan

      Version of Record online: 4 APR 2013 | DOI: 10.1111/cbdd.12111

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      We handled a nonlinear case using a well-trained SVR model based on MIV. Eight constituents with significant cytotoxicity were identified from Curcuma longa L. prior to bioassay-guided separation. The cytotoxicity of the constituents was partly confirmed by the MTT assays and the previous reports.

    11. 7-Chloro-4-quinolinyl Hydrazones: A Promising and Potent Class of Antileishmanial Compounds (pages 658–665)

      Elaine S. Coimbra, Luciana M. R. Antinarelli, Adilson D. da Silva, Marcelle L. F. Bispo, Carlos R. Kaiser and Marcus V. N. de Souza

      Version of Record online: 24 APR 2013 | DOI: 10.1111/cbdd.12112

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      In this work, we report the antileishmanial evaluation of twenty 7-chloro-4-quinolinyl hydrazone derivatives (1–20) against promastigotes (four Leishmania species) and amastigotes (L. braziliensis). Compounds 6 and 7 showed a strong leishmanicidal activity against intracellular parasite with IC50 in nanogram levels (30 and 20 ng/mL, respectively), being as active as a reference drug used, amphotericin B.

    12. An Interactive Human Carbonic Anhydrase-II (hCA-II) Receptor – Pharmacophore Molecular Model & Anti-Convulsant Activity of the Designed and Synthesized 5-Amino-1,3,4-Thiadiazole-2-Thiol Conjugated Imine Derivatives (pages 666–673)

      Mohammad Yusuf, Riaz A. Khan, Maria Khan and Bahar Ahmed

      Version of Record online: 24 APR 2013 | DOI: 10.1111/cbdd.12113

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      Derived imine compounds, 5-{[1-(4-Chlorophenyl)-3-[4-(methoxy-phenyl)-prop-2-en-1-ylidene] amino}-1,3,4-thiadiazole-2-thiol (2b), 5-{[1-(4-chlorophenyl)-3-[4-(dimethyl amino)phenyl)-prop-2-en-1-ylidene]amino}-1,3,4-thiadiazole-2-thiol (2c) and, 5-{[1-(4-chloro-phenyl)-3-(4-amino-phenyl)-prop-2-en-1-ylidene] amino}-1,3,4-thiadiazole-2-thiol (2f) showed high order (100%) of pharmacological activity in comparison to standard Acetazolamide.

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