Chemical Biology & Drug Design

Cover image for Vol. 82 Issue 1

July 2013

Volume 82, Issue 1

Pages i–iii, 1–124

  1. Issue Information

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

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12029

  2. Research Articles

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letter
    1. Rational Discovery of Dengue Type 2 Non-Competitive Inhibitors (pages 1–11)

      Choon H. Heh, Rozana Othman, Michael J. C. Buckle, Yusrizam Sharifuddin, Rohana Yusof and Noorsaadah A. Rahman

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12122

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      Compound 1 was found to be the best non-competitive inhibitor of DEN-2 NS2B/NS3. For non-competitive inhibition studies on DEN-2 NS2B/NS3 protease, we propose that an appropriate model should exhibit a conformation of the allosteric binding site that resembles the homology model DH-1. Lys74, Glu88, Gly124 and Asn167 play important roles in the interactions with the non-competitive inhibitors and are worthy of further study.

    2. Biological Evaluation and Molecular Modelling Study of Podophyllotoxin Derivatives as Potent Inhibitors of Tubulin Polymerization (pages 12–21)

      Yaqiong Ma, Senbiao Fang, Huanhuan Li, Chao Han, Yan Lu, Yonglong Zhao, Yingqian Liu and Chunyan Zhao

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12130

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      The anti-proliferative assay against cancer cell lines and tubulin depolymerization experiments proved that podophyllotoxin derivatives can inhibit the polymerization of microtubule and their degradation. The binding modes between the derivatives and tubulin were constructed and hydrophobic interaction was proved to be the governing forces to stabilize the complex. The research helped us to design potent anticancer compounds.

    3. N-[9-(ortho-Fluorobenzyl)-2-Phenyl-8-Azapurin-6-yl]-Amides as Potent and Selective Ligands for A1 Adenosine Receptors (pages 22–38)

      Alice Borghini, Daniele Pietra, Michele Leonardi, Irene Giorgi and Anna M. Bianucci

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12131

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      N-[9-(ortho-Fluorobenzyl)-2-phenyl-8-azapurin-6-yl]-amides were synthesized and tested for their affinity toward A1, A2A, and A3 adenosine receptors: the introduction of a fluorine atom at the ortho position of the 9-benzyl group generally enhanced the activity toward A1 subtype and did not significantly affect A2A and A3 affinity. Moreover, QSAR models able to rationally describe the receptor affinity trends were developed. Finally, a molecular docking study was carried out to assess hypothetical binding modes to A1 adenosine receptors.

    4. Microwave-Assisted Synthesis and Tyrosinase Inhibitory Activity of Chalcone Derivatives (pages 39–47)

      Jinbing Liu, Changhong Chen, Fengyan Wu and Liangzhong Zhao

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12126

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      Inhibitory effects of chalcones and their derivatives on the diphenolase activities of mushroom tyrosinase were evaluated. Compound 18 exhibited most potent tyrosinase inhibitory activity with IC50 value of 0.274 μm. The inhibition kinetics analysis of compounds 16, 18 demonstrated that the two compounds were irreversible inhibitors.

    5. Does Aluminium Bind to Histidine? An NMR Investigation of Amyloid β12 and Amyloid β16 Fragments (pages 48–59)

      Priya Narayan, Bankala Krishnarjuna, Vinaya Vishwanathan, Dasappa Jagadeesh Kumar, Sudhir Babu, Krishna Venkatachala Ramanathan, Kalpathy Ramaier Katchap Easwaran, Holenarasipur GunduRao Nagendra and Srinivasarao Raghothama

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12129

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      NMR studies reveal non-histidine binding site for aluminium in N-terminal fragments (Aβ12 and Aβ16) of amyloid-beta peptide implicated in Alzheimer disease. Structure similarity is maintained between the two fragments and the aluminium metal binding site is unaltered in the presence and absence of His13 and His14.

    6. Experimental and Computational Study of the Interaction of Novel Colchicinoids with a Recombinant Human αI/βI-Tubulin Heterodimer (pages 60–70)

      Jonathan Y. Mane, Valentyna Semenchenko, Rolando Perez-Pineiro, Philip Winter, David Wishart and Jack A. Tuszynski

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12132

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      The binding free energies on human tubulin of selected colchicine and thiocolchicine compounds were determined. Two methods were used for the determination of binding free energies: one is based on theoretical prediction simulating the dissociation of the compound from tubulin using a series of molecular dynamics simulations, and the other method involves a series of experiments that measured the affinity of the compound on a synthetically expressed and purified tubulin protein using a spectrofluorometric technique.

    7. Validation of Formylchromane Derivatives as Protein Tyrosine Phosphatase 1B Inhibitors by Pharmacophore Modeling, Atom-Based 3D-QSAR and Docking Studies (pages 71–80)

      Priyanka Malla, Rajnish Kumar and Manoj Kumar

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12135

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      This study is aimed to elucidate the 3D structural features of compounds to act as PTP 1B inhibitors and to obtain predictive 3D-QSAR models which may guide in the rational design and development of novel PTP 1B inhibitors. Taken together pharmacophore modeling, atom based 3D-QSAR and docking studies provided a three dimensional topological view of the active site that can be used for the rational modifications for development and optimization of highly selective and potent PTP 1B inhibitors.

    8. Differential Modulation in Binding of Ketoprofen to Bovine Serum Albumin in the Presence and Absence of Surfactants: Spectroscopic and Calorimetric Insights (pages 81–98)

      Pinaki P. Misra and Nand Kishore

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12136

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      Pathway (A): Separation of BSA into two independent thermodynamic units as a function of temperature after binding to KPF. Pathway (B): Binding of KPF to BSA (sub-domain I B and II A) at 298 K.

    9. Evaluation of Hypoglycemic and Antioxidative Effects of Synthesized Peptide MC62 (pages 99–105)

      Baowei Yang, Wei Chen, Jing Jin, Yicheng Mei, Xuekun Wang, Hong Chen, Sijia Yan, Meng Ru, Guolong Gu, Xin Deng, Hai Qian and Wenlong Huang

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12137

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      Natural source peptide MC62 was synthesized and characterized. It was evaluated in vivo for its hypoglycemic and antioxidative activities as the candidate for diabetic treatment.

    10. Immunosuppression by Co-stimulatory Molecules: Inhibition of CD2-CD48/CD58 Interaction by Peptides from CD2 to Suppress Progression of Collagen-induced Arthritis in Mice (pages 106–118)

      Ameya Gokhale, Shanthi Kanthala, John Latendresse, Veena Taneja and Seetharama Satyanarayanajois

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12138

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      Suppression of progression of arthritis by peptide 6 derived from human CD2 in collagen induced arthritis (CIA) mice model. Peptide 6 binds to co-stimulatory molecule CD58 or CD48 and inhibits protein-protein interaction of CD2-CD58/CD48.

  3. Research Letter

    1. Top of page
    2. Issue Information
    3. Research Articles
    4. Research Letter
    1. Synthesis and In Vitro Evaluation of N-Aryl Pyrido-Quinazolines Derivatives as Potent Epidermal Growth Factor Receptor Inhibitors (pages 119–124)

      Vinay K. Singh, Himanshu Sharma, Sanjay K. Singh and Lakshmi Gangwar

      Article first published online: 21 JUN 2013 | DOI: 10.1111/cbdd.12133

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      A novel series of pyridoquinozolines were synthesized efficiently as novel EGFR inhibitors. These compounds exhibited inhibitory activity against EGFR and potent antiproliferative activities in vitro, especially against Hela cell lines.

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