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Chemical Biology & Drug Design

Cover image for Vol. 79 Issue 1

January 2012

Volume 79, Issue 1

Pages i–iii, 1–147

  1. Issue Information

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

      Article first published online: 19 DEC 2011 | DOI: 10.1111/j.1747-0285.2011.01272.x

  2. Editorial

    1. Top of page
    2. Issue Information
    3. Editorial
    4. Research Articles
    5. Research Letters
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      Marvellous Chemical Biology Tools and Other Matters (page 1)

      David Selwood

      Article first published online: 19 DEC 2011 | DOI: 10.1111/j.1747-0285.2011.01273.x

  3. Research Articles

    1. Top of page
    2. Issue Information
    3. Editorial
    4. Research Articles
    5. Research Letters
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      Synthesis and Biological Evaluation of Biotinyl Hydrazone Derivatives of Muramyl Peptides (pages 2–8)

      Didier Blanot, Jooeun Lee and Stephen E. Girardin

      Article first published online: 4 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01204.x

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      We generated synthetic muramyl peptides covalently coupled to dansyl or biotinyl derivatives, and demonstrated that biotinyl coupling on the muramyl moiety results in derivatives that can be tracked by immunofluorescence and maintain full biological activity by triggering Nod signaling. Moreover, using digitonin-mediated permeabilization techniques on live cells, we also demonstrated that biotinylated muramyl peptides efficiently reach the host cytosol, where they activate Nod signaling. These derivatives represent useful probes to study the cell biology of host responses to muramyl peptides

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      Exploring the Interaction Between siRNA and the SMoC Biomolecule Transporters: Implications for Small Molecule–Mediated Delivery of siRNA (pages 9–21)

      Matt Gooding, Slavica Tudzarova, Roberta J. Worthington, Sarah R. Kingsbury, Anne-Sophie Rebstock, Henry Dube, Michela I. Simone, Cristina Visintin, Dimitris Lagos, Juan-Manuel Funes Quesada, Heike Laman, Chris Boshoff, Gareth H. Williams, Kai Stoeber and David L. Selwood

      Article first published online: 4 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01249.x

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      Suzuki-Miyaura coupling utilising a Molander Aryl trifluoroborate salt allows a simple synthesis of SMoC biomolecule transporters. Molecular dynamics and NMR studies indicate formation of a π-cation interaction between a guanidine and the adjacent aryl ring. Complex formation with siRNA is controlled by enthalpic forces and allows cellular uptake and functional knockdown of Cdc7 kinase.

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      Exploring SAR Continuity in the Vicinity of Activity Cliffs (pages 22–29)

      Vigneshwaran Namasivayam, Preeti Iyer and Jürgen Bajorath

      Article first published online: 8 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01256.x

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      A methodology is introduced to screen the structural environment of prominent activity cliffs in compound data sets for local SAR continuity. In a systematic search, compound subsets forming continuous local SARs in the vicinity of activity cliffs were identified in a number of different compound sets.

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      Inhibition of Amyloid Peptide Fragment Aβ25–35 Fibrillogenesis and Toxicity by N-Terminal β-Amino Acid-Containing Esapeptides: Is Taurine Moiety Essential for In Vivo Effects? (pages 30–37)

      Cesare Giordano, Anna Sansone, Annalisa Masi, Alessandra Masci, Luciana Mosca, Roberta Chiaraluce, Alessandra Pasquo and Valerio Consalvi

      Article first published online: 16 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01259.x

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      The synthesis and in vivo/in vitro activity of the pseudopeptide analogues 1–4 as inhibitors of amyloid peptide frgment Aβ25–35 fibrillogenesis and toxicity are reported.

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      Superaugmented Eccentric Distance Sum Connectivity Indices: Novel Highly Discriminating Topological Descriptors for QSAR/QSPR (pages 38–52)

      Monika Gupta, Sunil Gupta, Harish Dureja and Anil Kumar Madan

      Article first published online: 28 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01264.x

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      Four highly discriminating fourth generation topological indices (TIs), termed as superaugmented eccentric distance sum connectivity indices as well as their topochemical versions (denoted byinline image, inline image, inline image and inline image) with exceptionally high discriminating power and low degeneracy have been conceptualized in the present study. Proposed TIs along with other TIs were successfully employed for development of numerous models for Chk2 inhibitory activity of 2-arylbenzimidazoles.

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      3D-QSAR Studies of JNK1 Inhibitors Utilizing Various Alignment Methods (pages 53–67)

      Thirumurthy Madhavan, Jae Yoon Chung, Gugan Kothandan, Changdev G. Gadhe and Seung Joo Cho

      Article first published online: 4 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01168.x

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      Our 3D-QSAR study deals with the various alignment methods to generate a reasonable 3D-QSAR model. The receptor-guided alignment method produced better models than the ligand based approach. The generated QSAR models were utilized to elucidate the structural requirement to improve the potency of reported selective JNK1 analogs. We expect that our theoretical results would give some useful reference for the researchers in the design of novel and selective JNK1 inhibitors.

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      Synthesis, Cytotoxicity, and QSAR Study of New Aza-cyclopenta[b]fluorene-1,9-dione Derivatives (pages 68–75)

      Ramin Miri, Omidreza Firuzi, Payam Peymani, Meysam Zamani, Ahmad Reza Mehdipour, Zahra Heydari, Maryam Masteri Farahani and Abbas Shafiee

      Article first published online: 16 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01213.x

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      Thirty novel dihydro and tetrahydro analogous of aza-cyclopenta[b]fluorene-1,9-dione were synthesized and their cytotoxic activities were tested against HeLa, LS180, MCF-7 and Raji cancer cell lines by MTT assay. QSAR analysis determined that molecular dipole moment and fragment-based parameters were important for the activity of these derivatives in the HeLa, MCF-7 and Raji cell lines.

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      Synthesis and Comparison of Antioxidant Properties of Indole-Based Melatonin Analogue Indole Amino Acid Derivatives (pages 76–83)

      Sibel Suzen, Seyhan Sezen Cihaner and Tulay Coban

      Article first published online: 4 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01216.x

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      A series of indole-based melatonin analogue indole-amino acid and N-protected amino acid derivatives were synthesized to investigate antioxidant activity by different assays. The results indicated that the synthesized compounds have similar activities to melatonin in DPPH radical scavenging activity assay but more potent activities in lipid peroxidation inhibition assay.

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      3D-QSAR and Molecular Docking Studies on Substituted Isothiazole Analogs as Inhibitors Against MEK-1 Kinase (pages 84–91)

      Bandi Madhusudhan Reddy, Karunakar Tanneeru, Potshangbam Angamba Meetei and Lalitha Guruprasad

      Article first published online: 8 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01250.x

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      The overlay of the most active non-ATP competitive MEK-1 kinase inhibitor from the data set on the CoMSIA electrostatic field contour map. Blue contours indicate regions where electropositive groups increase activity, red contours indicate regions where electronegative groups increase activity. The core of the molecules used for the structure superposition is shown in the inset. X and Y represent the location of substitutions on the core.

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      Cytotoxic Properties of Adamantyl Isothiocyanate and Potential In vivo Metabolite Adamantyl-N-Acetylcystein in Gynecological Cancer Cells (pages 92–103)

      Thilo S. Lange, Timothy C. Horan, Kyu K. Kim, Ajay P. Singh, Nicholi Vorsa, Laurent Brard, Richard G. Moore and Rakesh K. Singh

      Article first published online: 4 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01251.x

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      Novel compounds adamantyl-N-acetylcystein (AC-AM) and adamantyl-Isothiocyanate (ITC-AM) are both cytotoxic to gynecological cell lines. A NCI60 cancer cell assay revealed that growth-inhibition and cytotoxicity of AC-AM were cell line- but not tissue type-specific. Cell cycle studies revealed that AC-AM and ITC-AM arrest cells in G2/M phase. We also show that reduction of cell viability by AC-AM is a consequence of DNA fragmentation and apoptosis and in ovarian and endometrial cancer cells works via excess generation of reactive oxygen species.

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      Design, Synthesis and Screening of Quinoline-Incorporated Thiadiazole as a Potential Anticonvulsant (pages 104–111)

      Suresh Kumar, Darpan Kaushik, Sandhya Bawa and Suroor A. Khan

      Article first published online: 18 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01255.x

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      A series of quinoline incorporated substituted thiadiazole were designed & synthesized using appropriate synthetic route keeping in view the structural requirement of pharmacophore and evaluated for anticonvulsant and CNS activities. Among screened compounds 6d & 6e showed protection from seizures in both MES and scPTZ models at dose level (30 mg/kg).

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      Comparison of Anti-Invasive Activity of Parthenolide and 3-Isopropyl-2-Methyl-4-Methyleneisoxazolidin-5-One (MZ-6) – A New Compound with α-Methylene-γ-Lactone Motif – on Two Breast Cancer Cell Lines (pages 112–120)

      Anna Wyrębska, Katarzyna Gach, Janusz Szemraj, Karolina Szewczyk, Elżbieta Hrabec, Jacek Koszuk, Tomasz Janecki and Anna Janecka

      Article first published online: 4 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01257.x

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      Cytotoxic activity and anti-metastatic potential of parthenolide and MZ-6, a simple analog of parthenolide with the same α-methylene-γ-lactone motif, have been investigated. Efficient synthesis of MZ-6, has been described.

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      Synthesis and Bioactivities of Novel Pyrazole and Triazole Derivatives Containing 5-Phenyl-2-Furan (pages 121–127)

      Zi-Ning Cui, Yan-Xia Shi, Jing-Rong Cui, Yun Ling, Bao-Ju Li and Xin-Ling Yang

      Article first published online: 28 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01266.x

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      A series of novel pyrazole and triazole derivatives containing 5-phenyl-2-furan were designed and synthesized. Their toxicities were predicted in silico. The antitumor and in vivo fungicidal activities were evaluated for further drug and fungicide discovery.

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      Structural Characterization of Inhibitors with Selectivity against Members of a Homologous Enzyme Family (pages 128–136)

      Alexander G. Pavlovsky, Xuying Liu, Christopher R. Faehnle, Nina Potente and Ronald E. Viola

      Article first published online: 28 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01267.x

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      Disruptions of the aspartate biosynthetic pathway are fatal to microorganisms, and provide key enzyme targets for antibiotic development. Comparison of different enzyme-inhibitor structures against an early pathway enzyme have identified different binding modes that will serve as the basis for the development of more potent and selective inhibitors.

  4. Research Letters

    1. Top of page
    2. Issue Information
    3. Editorial
    4. Research Articles
    5. Research Letters
    1. You have free access to this content
      Ethosuximide and Phenobarbital Promote Wound Healing via Enhancing Collagenization (pages 137–142)

      Dema M. Ajwee, Ahmad M. Disi, Eyad A. Qunaibi and Mutasem O. Taha

      Article first published online: 4 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01105.x

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      Phenobarbitone (PHO) and ethosuximide (ETO) share structural and pharmacophoric analogies with phenytoin and allantoin, which are known for their wound healing properties. Experimental evaluation proved that PHO and ETO have potent wound-promoting properties.

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      Binding to PLA2 May Contribute to the Anti-Inflammatory Activity of Catechol (pages 143–147)

      Kalarickal V. Dileep, Ignatius Tintu, Pradeep K. Mandal, Ponnuraj Karthe, Madathilkovilakathu Haridas and Chittalakkottu Sadasivan

      Article first published online: 16 NOV 2011 | DOI: 10.1111/j.1747-0285.2011.01258.x

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      Inhibition of PLA2 by catechol was not reported earlier. Enzyme kinetic study proved that catechol can inhibit PLA2. The crystal structure showed that catechol binds to PLA2 at the opening of the active site cleft and stop the entry of substrate into the active site.

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