Chemical Biology & Drug Design

Cover image for Chemical Biology & Drug Design

June 2013

Volume 81, Issue 6

Pages i–iii, 675–794

  1. Issue Information

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

      Version of Record online: 25 MAY 2013 | DOI: 10.1111/cbdd.12028

  2. Research Articles

    1. Top of page
    2. Issue Information
    3. Research Articles
    1. In silico Target Fishing for the Potential Targets and Molecular Mechanisms of Baicalein as an Antiparkinsonian Agent: Discovery of the Protective Effects on NMDA Receptor-Mediated Neurotoxicity (pages 675–687)

      Li Gao, Jian-Song Fang, Xiao-Yu Bai, Dan Zhou, Yi-Tao Wang, Ai-Lin Liu and Guan-Hua Du

      Version of Record online: 25 MAY 2013 | DOI: 10.1111/cbdd.12127

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      In silico target fishing workflow of this article represents an efficient way to discover drug target. The two potential targets (COMT and MAO-B) of baicalein were found using this method. Although it was suggested that the protective role of baicalein on NMDA-induced neurotoxicity, the third ranked one (NMDAR) with relatively low consensus score might be not a target of baicalein from the [3H]MK-801 binding study.

    2. Chemometrics-Based Approach to Feature Selection of Chromatographic Profiles and its Application to Search Active Fraction of Herbal Medicine (pages 688–694)

      Chao Chen, Jie Yuan, Xiao-Jie Li, Zhi-Bin Shen, Dao-Hai Yu, Jun-Fang Zhu and Fan-Lin Zeng

      Version of Record online: 4 APR 2013 | DOI: 10.1111/cbdd.12114

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      In this paper, a computational model was proposed to predict the bioactivity of herbal medicine (HM) based on the selected features from its chromatograms. It was verified with good performance and can be extended to help search the active fractions of other HMs.

    3. Synthesis, Antidepressant Evaluation and Docking Studies of Long-Chain Alkylnitroquipazines as Serotonin Transporter Inhibitors (pages 695–706)

      Mari Gabrielsen, Karol Wołosewicz, Anna Zawadzka, Jerzy Kossakowski, Gabriel Nowak, Małgorzata Wolak, Katarzyna Stachowicz, Agata Siwek, Aina W. Ravna, Irina Kufareva, Lech Kozerski, Elżbieta Bednarek, Jerzy Sitkowski, Wojciech Bocian, Ruben Abagyan, Andrzej J. Bojarski, Ingebrigt Sylte and Zdzisław Chilmonczyk

      Version of Record online: 11 APR 2013 | DOI: 10.1111/cbdd.12116

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      Twelve alkyl analogues 6-nitroquipazine (6-NQ) were synthesised and tested for their binding to the serotonin transporter protein (SERT) using in vitro radioligand competition binding assays and molecular docking. The putative antidepressant activity of the binders with the highest SERT binding affinities was also studied by the forced swim and locomotor activity mouse tests. The results showed that several of the 6-NQ analogues are high-affinity SERT inhibitors and that three of the analogues have moderate antidepressant activity.

    4. Identification of Peptides with ELAV-like mRNA-Stabilizing Effect: An Integrated In Vitro/In Silico Approach (pages 707–714)

      Marialaura Amadio, Alessia Pascale, Stefano Govoni, Erik Laurini, Sabrina Pricl, Raffaella Gaggeri, Daniela Rossi and Simona Collina

      Version of Record online: 11 APR 2013 | DOI: 10.1111/cbdd.12117

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      Starting from our previous discovery and applying an integrated in vitro/in silico approach, we identified two peptides as valuable starting point for designing small molecules with ELAV mimicking properties.

    5. Design, Synthesis, Structural Characterization by IR, 1H, 13C, 15N, 2D-NMR, X-Ray Diffraction and Evaluation of a New Class of Phenylaminoacetic Acid Benzylidene Hydrazines as pfENR Inhibitors (pages 715–729)

      Ramanuj P. Samal, Vijay M. Khedkar, Raghuvir R. S. Pissurlenkar, Angela Gono Bwalya, Deniz Tasdemir, Ramesh A. Joshi, P. R. Rajamohanan, Vedavati G. Puranik and Evans C. Coutinho

      Version of Record online: 11 APR 2013 | DOI: 10.1111/cbdd.12118

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      Design, synthesis, characterization (IR, 1H, 13C, 15N, 2D-NMR (COSY, NOESY, 1H-13C, 1H-15N HSQC and HMBC), X-ray diffraction) and evaluation of a new class of pfENR inhibitors.

    6. Indolizine Derivatives as HIV-1 VIF–ElonginC Interaction Inhibitors (pages 730–741)

      Wenlin Huang, Tao Zuo, Xiao Luo, Hongwei Jin, Zhenming Liu, Zhenjun Yang, Xianghui Yu, Liangren Zhang and Lihe Zhang

      Version of Record online: 25 MAY 2013 | DOI: 10.1111/cbdd.12119

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      Forty-nine novel 1,3,7-trisubstituted indolizine derivatives were synthesized and evaluated for their activity as HIV-1 VIF-ElonginC interaction inhibitors. Among them, five compounds exhibited obvious anti-HIV-1 activities. Compound 2g showed the most active inhibitor with IC50 of 11.0 μm.

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      Farnesyl Diphosphate Synthase Inhibitors from In Silico Screening (pages 742–748)

      Steffen Lindert, Wei Zhu, Yi-Liang Liu, Ran Pang, Eric Oldfield and J. Andrew McCammon

      Version of Record online: 25 MAY 2013 | DOI: 10.1111/cbdd.12121

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      The relaxed complex scheme is an in silico drug screening method that accounts for receptor flexibility using molecular dynamics simulations. Here, we used this approach combined with similarity searches to identify several low micromolar, non-bisphosphonate inhibitors, bisamidines, of farnesyl diphosphate synthase (FPPS), an enzyme targeted by some anticancer and antimicrobial agents and for the treatment of bone resorption diseases. This novel class of FPPS inhibitors have more drug-like properties than existing bisphosphonate inhibitors, making them interesting pharmaceutical leads.

    8. Synthesis, Cytotoxicity and In Vitro Antileishmanial Activity of Naphthothiazoles (pages 749–756)

      Juliano S. de Toledo, Paulo E. S. Junior, Viviane Manfrim, Camila F. Pinzan, Alexandre S. de Araujo, Angela K. Cruz and Flavio S. Emery

      Version of Record online: 25 MAY 2013 | DOI: 10.1111/cbdd.12123

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      The embedment of 2-aminothiazole fragment into naphthoquinoidal structures led to discovery of safe and effective leishmanicidal compounds against promastigote and amastigote stages of Leishmania braziliensis, with very good drug-like properties and probable oral bioavailability.

    9. Theoretical Characterization of Galanin Receptor Type 3 (Gal3) and Its Interaction with Agonist (GALANIN) and Antagonists (SNAP 37889 and SNAP 398299): An In Silico Analysis (pages 757–774)

      Gugan Kothandan, Changdev G. Gadhe and Seung J. Cho

      Version of Record online: 17 APR 2013 | DOI: 10.1111/cbdd.12128

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      Homology modeling of Gal3 receptor and galanin agonist was carried out. Docking of selective antagonists and agonist into the predicted binding site was performed. CoMFA models were obtained using ligand-based and receptor-guided alignment schemes. Crucial residues in the binding site were identified, and mutagenesis studies are warranted.

    10. Calmodulin as a Potential Target by Which Berberine Induces Cell Cycle Arrest in Human Hepatoma Bel7402 Cells (pages 775–783)

      Chao Ma, Kailin Tang, Qi Liu, Ruixin Zhu and Zhiwei Cao

      Version of Record online: 25 MAY 2013 | DOI: 10.1111/cbdd.12124

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      The potential target proteins for berberine were predicted based on both molecular docking and gene expression profiling. The anticalmodulin property of berberine was demonstrated with an in vitro phosphodiesterase activity assay.

    11. Solution Structure and In Silico Binding of a Cyclic Peptide with Hepatitis B Surface Antigen (pages 784–794)

      Azira Muhamad, Kok Lian Ho, Mohd. Basyaruddin A. Rahman, Dušan Uhrín and Wen Siang Tan

      Version of Record online: 25 MAY 2013 | DOI: 10.1111/cbdd.12120

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      A cyclic peptide as a promising inhibitor of hepatitis B virus. The cyclic peptide adopts two distinct conformations because of proline cis/trans isomerization. The binding site of the cyclic peptide on the viral surface protein was identified.