Chemical Biology & Drug Design

Cover image for Vol. 83 Issue 4

Early View (Online Version of Record published before inclusion in an issue)

Edited By: David Selwood

Impact Factor: 2.469

ISI Journal Citation Reports © Ranking: 2012: 27/59 (Chemistry Medicinal); 176/290 (Biochemistry & Molecular Biology)

Online ISSN: 1747-0285

VIEW

  1. 1 - 24
  1. Research Articles

    1. Synthesis and Anticonvulsant Activity of Ethyl 2,2-dimethyl-1-(2-substitutedhydrazinecarboxamido) Cyclopropanecarboxylate Derivatives

      Min Zhong, Yongmin Zhang and Xianran He

      Article first published online: 26 MAR 2014 | DOI: 10.1111/cbdd.12310

      Thumbnail image of graphical abstract

      A series of ethyl 2,2-dimethyl-1-(-2-substitutedhydrazinecarboxamido) cyclopropanecarboxylate derivatives (6a-n) were synthesized. Their anticonvulsant activity was evaluated by MES and scPTZ tests, and their neurotoxicity was evaluated by the rotarod neurotoxicity test.

    2. The Biological Consequences of Replacing d-Ala in Biphalin with Amphiphilic α-Alkylserines

      Oliwia Frączak, Anika Lasota, Anna Leśniak, Andrzej W. Lipkowski and Aleksandra Olma

      Article first published online: 24 MAR 2014 | DOI: 10.1111/cbdd.12305

      Thumbnail image of graphical abstract

      In this study, we present synthesis and biological properties of four new biphalin analogues containing amphiplilic α-alkylserines in position 2 and 2′. We used an efficient method via O-acyl isopeptides. Incorporation of α-alkylserines residues in position 2, 2′ in biphalin gives active and selective analogues. Their binding affinity is strongly dependent on the chirality of α-alkylserine.

  2. Research Letters

    1. Discovery of Novel Inhibitors of HIV-1 Reverse Transcriptase Through Virtual Screening of Experimental and Theoretical Ensembles

      Anthony Ivetac, Sara E. Swift, Paul L. Boyer, Arturo Diaz, John Naughton, John A. T. Young, Stephen H. Hughes and J. Andrew McCammon

      Article first published online: 24 MAR 2014 | DOI: 10.1111/cbdd.12277

      Thumbnail image of graphical abstract

      The discovery of two potent anti-HIV compounds inhibit HIV replication and block the activity of HIV-1 reverse transcriptase.

  3. Research Articles

    1. Acetylcholinesterase Inhibitory Activity and Molecular Docking Study of 1-Nitro-2-Phenylethane, the Main Constituent of Aniba canelilla Essential Oil

      Nayla N. S. Silva, José R. A. Silva, Claudio N. Alves, Eloisa H. A. Andrade, Joyce K. R. da Silva and José G. S. Maia

      Article first published online: 24 MAR 2014 | DOI: 10.1111/cbdd.12304

      Thumbnail image of graphical abstract

      The result of docking conformation obtained for physostigmine (yellow carbon atoms) and 1-nitro-2-phenylethane (silver carbon atoms) in the receptor-binding pocket of AChe.

    2. Homology and Molecular Dynamics Models of Toll-Like Receptor 7 Protein and Its Dimerization

      Chih-Yuan Tseng, Melissa Gajewski, Andrea Danani and Jack A. Tuszynski

      Article first published online: 20 MAR 2014 | DOI: 10.1111/cbdd.12278

      Thumbnail image of graphical abstract

      A homology model of the toll-like receptor protein 7 monomer was equilibrated using molecular dynamics simulations and compared with an existing model. Several viable models of dimerization and binding site prediction were generated, and docking studies were performed for some of the known toll-like receptor protein 7 ligands. Our docking results indicate that the addition of either imiquimod or 1V209 to a toll-like receptor protein 7 dimer changes an unfavorable interaction into a favorable one.

    3. Insight into the Structural Features of Pyrazolopyrimidine- and Pyrazolopyridine-based B-RafV600E Kinase Inhibitors by Computational Explorations

      Yan Li, Chunxiao Han, Jinghui Wang, Yinfeng Yang, Jingxiao Zhang, Shuwei Zhang and Ling Yang

      Article first published online: 20 MAR 2014 | DOI: 10.1111/cbdd.12276

      Thumbnail image of graphical abstract

      3D-QSAR modeling, molecular docking, and MD were performed on a series of inhibitors of B-RafV600E kinase. The structural requirements of the interaction between the ligand and the receptor have been uncovered. Besides, we also find that this scaffold of inhibitors may bind to the B-Raf kinase with an ‘L’ conformation and belong to type III binding mode, which is fixed by hydrophobic interaction and hydrogen bonds with residues from hinge region and DFG motif.

    4. Folic Acid-Conjugated 4-Amino-Phenylboronate, a Boron-Containing Compound Designed for Boron Neutron Capture Therapy, is an Unexpected Agonist for Human Neutrophils and Platelets

      Cesare Achilli, Sushilkumar A. Jadhav, Gianni F. Guidetti, Annarita Ciana, Vittorio Abbonante, Alessandro Malara, Maurizio Fagnoni, Mauro Torti, Alessandra Balduini, Cesare Balduini and Giampaolo Minetti

      Article first published online: 18 MAR 2014 | DOI: 10.1111/cbdd.12264

      Thumbnail image of graphical abstract

      4-amino-phenylboronate conjugated with folic acid is a possible compound for selective delivery of 10B in boron neutron capture therapy. Its biocompatibility with blood cells was tested. It was completely inert toward erythrocytes, whereas it induced platelet aggregation, neutrophil oxidative burst, and inhibition of platelet progenitor (megakaryocyte) development. Folic acid and 4-amino-phenylboronate are each essentially inert toward blood cells. A new property, which was not present in either of the reactants, appeared in the adduct.

    5. The Stereoselectivity of CYP2C19 on R- and S-isomers of Proton Pump Inhibitors

      Chuan Tian, Lixin Zhu, Dan Yu, Zhiwei Cao, Tingguo Kang and Ruixin Zhu

      Article first published online: 14 MAR 2014 | DOI: 10.1111/cbdd.12274

      Thumbnail image of graphical abstract

      Some key residues responsible for the selective binding for R- and S-isomers of omeprazole, lansoprazole, and pantoprazole are disclosed by free energy and alanine scanning analysis. Structural analysis showed that chiral isomers of PPIs employed three conformations to have strong binding affinities with CYP2C19. Based on energetic and structural results, a theoretical pharmacophore model was obtained with the importance of pharmacophore feature being weighted.

    6. Preparation, Optimization and Characterization of Bovine Lactoferrin-loaded Liposomes and Solid Lipid Particles Modified by Hydrophilic Polymers Using Factorial Design

      Xudong Yao, Craig Bunt, Jillian Cornish, Siew-Young Quek and Jingyuan Wen

      Article first published online: 14 MAR 2014 | DOI: 10.1111/cbdd.12269

      Thumbnail image of graphical abstract

      Lactoferrin is an ideal candidate for incorporation into a controlled release formulation due to its poor oral bioavailability. In the presence of pectin or chitosan, lactoferrin-loaded particles formed netlike structures consisting of polymeric network in which multiple particles were imbedded. Lactoferrin encapsulated in pectin- and chitosan-modified liposomes and solid lipid particles showed prolonged mean residence time in rat blood and increased the relative bioavailability compared with free drug.

    7. Molecular Dynamics Simulations of Certain RGD-Based Peptides from Kistrin Provide Insight into the Higher Activity of REI-RGD34 Protein at Higher Temperature

      Sanjay K. Upadhyay

      Article first published online: 14 MAR 2014 | DOI: 10.1111/cbdd.12275

      Thumbnail image of graphical abstract

      Modelling the conformational preference of RGD sequence in octapeptide RIPRGDMP at 25 and 42 °C using multiple MD simulations to identify the bioactive conformation required to bind with the platelet receptor αIIbβ3.

  4. Research Letters

    1. 7-Chloroquinoline–isatin Conjugates: Antimalarial, Antitubercular, and Cytotoxic Evaluation

      Raghu Raj, Christophe Biot, Séverine Carrère-Kremer, Laurent Kremer, Yann Guérardel, Jiri Gut, Philip J. Rosenthal, Delphine Forge and Vipan Kumar

      Article first published online: 14 MAR 2014 | DOI: 10.1111/cbdd.12273

      Thumbnail image of graphical abstract

      Synthesis, antimalarial, anti-TB, and cytotoxic evaluation of piperazine-tethered 7-chloroquinoline–isatin conjugates.

  5. Research Articles

    1. Design, Synthesis and Biological Evaluation of Pyridin-3-yl pyrimidines as Potent Bcr-Abl Inhibitors

      Xiaoyan Pan, Jinyun Dong, Hongping Gao, Fang Wang, Yanmin Zhang, Sicen Wang and Jie Zhang

      Article first published online: 14 MAR 2014 | DOI: 10.1111/cbdd.12272

      Thumbnail image of graphical abstract

      A series of phenylaminopyrimidines was designed and synthesized as potent Bcr-Abl inhibitors. The screening of these rationally designed compounds for antitumor activity had identified three candidate leads which could be further optimized to improve the anticancer activities.

    2. Design, Synthesis and Evaluation of Antidepressant Activity of Novel 2-Methoxy 1, 8 Naphthyridine 3-Carboxamides as 5-HT3 Receptor Antagonists

      Radhakrishnan Mahesh, Arghya Kusum Dhar, Ankur Jindal and Shvetank Bhatt

      Article first published online: 14 MAR 2014 | DOI: 10.1111/cbdd.12271

      Thumbnail image of graphical abstract

      Ligand-based design of series of 1,8 naphthyridine carboxamides. Evaluation of 5-HT3 receptor antagonistic activity and antidepressant activity. Three compounds showed promising 5-HT3 receptor antagonistic activity and antidepressant-like activity.

  6. Reviews

    1. Novel Central Nervous System Drug Delivery Systems

      Jocelyn Stockwell, Nabiha Abdi, Xiaofan Lu, Oshin Maheshwari and Changiz Taghibiglou

      Article first published online: 14 MAR 2014 | DOI: 10.1111/cbdd.12268

      Thumbnail image of graphical abstract

      Novel systems of drug delivery to the central nervous system are reviewed. Multiple methods, including invasive and non-invasive methods, are examined.

  7. Research Articles

    1. Benzocaine Complexation with p-Sulfonic Acid Calix[n]arene: Experimental (1H-NMR) and Theoretical Approaches

      Lucas M. Arantes, Eduardo V. V. Varejão, Karin J. Pelizzaro-Rocha, Cíntia M. S. Cereda, Eneida de Paula, Maicon P. Lourenço, Hélio A. Duarte and Sergio A. Fernandes

      Article first published online: 14 MAR 2014 | DOI: 10.1111/cbdd.12267

      Thumbnail image of graphical abstract

      The architetures of inclusion complexes between benzocaine and p-sulfonic acid calix[n]arenes were characterized by means of experimental 1H NMR spectroscopy and theoretical calculations. In vitro cytotoxic tests showed that complexation intensifies the intrinsic toxicity of benzocaine, possibly by favoring its partitioning inside of biomembranes.

    2. Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase

      Kathleen M. Frey, William T. Gray, Krasimir A. Spasov, Mariela Bollini, Ricardo Gallardo-Macias, William L. Jorgensen and Karen S. Anderson

      Article first published online: 14 MAR 2014 | DOI: 10.1111/cbdd.12266

      Thumbnail image of graphical abstract

      Potent inhibitors of HIV-1 targeting reverse transcriptase are evaluated using X-ray crystallography to elucidate the molecular interactions in the non-nucleoside-binding pocket. Comparison of four crystal structures reveals unique binding modes of the inhibitors that correlate well with their respective potencies. An interaction between conserved residue Pro95 and the 5-Cl of the leading inhibitor may influence an optimal conformation for binding in the pocket and may be further exploited for future optimization of the compound series.

  8. Research Letters

    1. A Lectin from Spatholobus parviflorus Inhibits Aspergillus flavus α-Amylase: Enzyme Kinetics and Thermodynamic Studies

      Ignatius Tintu, Joseph Abhilash, Kalarickal V. Dileep, Anu Augustine, Madathilkovilakath Haridas and Chittalakkottu Sadasivan

      Article first published online: 13 MAR 2014 | DOI: 10.1111/cbdd.12291

      Thumbnail image of graphical abstract

      It has been proposed that α-amylase inhibitors may limit the ability of the fungus to produce aflatoxins. α-amylase is a potent target for the development of anti-fungal agents. Spatholobus parviflorus seed lectin (SPL) can inhibit the growth of A flavus with a MIC value of 1.5 mg/mL.

  9. Research Articles

    1. Modeling of Compound Profiling Experiments Using Support Vector Machines

      Jenny Balfer, Kathrin Heikamp, Stefan Laufer and Jürgen Bajorath

      Article first published online: 13 MAR 2014 | DOI: 10.1111/cbdd.12294

      Thumbnail image of graphical abstract

      Compound profiling experiments were modeled using different support vector machine (SVM) approaches. Combined target-based SVM classifiers reached or exceeded the performance of more complex regression-based and structural SVM classifiers. Predicted and experimentally observed compound activity profiles were analyzed in detail.

  10. Reviews

    1. Lead Optimization on Conventional Non-Steroidal Anti-Inflammatory Drugs: An Approach to Reduce Gastrointestinal Toxicity

      Tamanna Narsinghani and Rajesh Sharma

      Article first published online: 13 MAR 2014 | DOI: 10.1111/cbdd.12292

      Thumbnail image of graphical abstract

      In order to provide an effective treatment for inflammatory disorders, the design of novel non-steroidal anti-inflammatory drugs has been widely described as a new therapeutic approach, aiming at obtaining new non-steroidal anti-inflammatory drugs, devoid of the side-effects commonly associated with conventional non-steroidal anti-inflammatory drugs. One of these approaches is based on the introduction of pharmacophores aiming at improving the selectivity for COX-2. The present review is focusing on ways to reduce gastrointestinal toxicity associated with the use of non-steroidal anti-inflammatory drugs.

  11. Research Articles

    1. Design and Synthesis of a New Class of 4-Aminoquinolinyl- and 9-Anilinoacridinyl Schiff Base Hydrazones as Potent Antimalarial Agents

      Moni Sharma, Kuldeep Chauhan, Rajeev K. Srivastava, Shiv V. Singh, Kumkum Srivastava, Jitendra K. Saxena, Sunil K. Puri and Prem M. S. Chauhan

      Article first published online: 13 MAR 2014 | DOI: 10.1111/cbdd.12289

      Thumbnail image of graphical abstract

      A novel series of 4-aminoquinolinyl and 9-anilinoacrydinyl Schiff base hydrazones having oxalamide functionality have been synthesized and evaluated for antimalarial activity. Compounds 16, 17, 21, 24, 32, and 33 exhibited excellent activities (21.64–54.26 nm) against CQ-resistant strain (K1). However, compounds 17, 20, 21, and 37 showed good activity against CQ-sensitive strain (3D7).

    2. CD44-Targeted Docetaxel Conjugate for Cancer Cells and Cancer Stem-Like Cells: A Novel Hyaluronic Acid-Based Drug Delivery System

      Navid Goodarzi, Mohammad H. Ghahremani, Mohsen Amini, Fatemeh Atyabi, Seyed N. Ostad, Nazanin Shabani Ravari, Navid Nateghian and Rassoul Dinarvand

      Article first published online: 13 MAR 2014 | DOI: 10.1111/cbdd.12288

      Thumbnail image of graphical abstract

      Targeting the cancer stem cells (CSCs) is proposed as novel treatment modality in cancer chemotherapy to prohibit the risk of disease relapse. The study exploits novel docetaxel–macromolecular conjugates, which is prepared using hyaluronic acid and is targeted to breast cancer cells and breast CSCs via CD44 receptor. The conjugates enable preferential anticancer activity on CD44-overexpressing cells in vitro and in vivo.

    3. Structural Factors Affecting Cytotoxic Activity of (E)-1-(Benzo[][1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-one Derivatives

      Marek T. Konieczny, Anita Bułakowska, Justyna Polak, Danuta Pirska, Wojciech Konieczny, Patrycja Gryń, Andrzej Skladanowski, Michał Sabisz, Krzysztof Lemke, Anna Pieczykolan, Marlena Gałązka, Katarzyna Wiciejowska and Joanna Wietrzyk

      Article first published online: 28 FEB 2014 | DOI: 10.1111/cbdd.12296

      Thumbnail image of graphical abstract

      Structural factors responsible for exceptionally high cytotoxic activity of the title chalcones were identified by synthesis and testing of analogs deprived of particular structural fragments.

    4. Identification of Novel Compounds for Human Bitter Taste Receptors

      Mingfei Ji, Xubo Su, Xiaohong Su, Yingyi Chen, Wenkang Huang, Jian Zhang, Zhaobin Gao, Chuangang Li and Xuefeng Lu

      Article first published online: 28 FEB 2014 | DOI: 10.1111/cbdd.12293

      Thumbnail image of graphical abstract

      In this study, a heterogeneous cell expression system was identified and approximately 24 TAS2Rs were characterized with an array of potential bitter compounds.

    5. Comparison of Binding Characterization of Two Antiviral Drugs to Human Serum Albumin

      Mei Li, Erin McAuley, Yao Zhang, LinLin Kong, Feng Yang, ZuPing Zhou, XiaoYang Wu and Hong Liang

      Article first published online: 1 FEB 2014 | DOI: 10.1111/cbdd.12270

      Thumbnail image of graphical abstract

      The model on the interactions of antiviral drugs with HSA was built by fluorescence spectroscopy and X-ray crystallography; the binding mechanism and behavior of antiviral drugs to HSA were determined and compared; the interactive associations of drug-drug binding with IIA sub domain of HSA was studied. The results provided guidance for future development of ribavirin and lamivudine based compounds and a drug-HSA delivery system.

VIEW

  1. 1 - 24

SEARCH

SEARCH BY CITATION