Chemical Biology & Drug Design

Cover image for Vol. 86 Issue 1

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

Edited By: David Selwood

Impact Factor: 2.485

ISI Journal Citation Reports © Ranking: 2014: 28/59 (Chemistry Medicinal); 164/289 (Biochemistry & Molecular Biology)

Online ISSN: 1747-0285

VIEW

  1. 1 - 100
  2. 101 - 119
  1. Research Articles

    1. Changing Blue Fluorescent Protein to Green Fluorescent Protein Using Chemical RNA Editing as a Novel Strategy in Genetic Restoration

      Luyen T. Vu, Thanh T. K. Nguyen, Shafiul Alam, Takashi Sakamoto, Kenzo Fujimoto, Hitoshi Suzuki and Toshifumi Tsukahara

      Article first published online: 23 JUN 2015 | DOI: 10.1111/cbdd.12592

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      By using the transition from cytosine of BFP gene to uridine of GFP gene at position 199 as a model, we successfully controlled photochemical RNA editing to effect site-directed deamination of cytidine to uridine. Western-blotting and fluorescence-analysis results revealed that the transition-GFP protein was synthesized from mRNAs after site-directed RNA editing.

    2. Synthesis of Novel 3-aryl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene Derivatives and Their Biological Evaluation Against Protein Tyrosine Phosphatase 1B

      Wen-Long Wang, Xia Chen, Li-Xin Gao, Li Sheng, Jing-Ya Li, Jia Li and Bainian Feng

      Article first published online: 23 JUN 2015 | DOI: 10.1111/cbdd.12587

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      A series of novel 3-aryl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene derivatives were designed, synthesized, and evaluated as a new class of inhibitors against PTP1B. Among them, compound 6f displayed moderate inhibitory activity with IC50 of 2.87 ± 0.24 μm and can be used as a novel lead compound for the design of inhibitors of PTP1B.

    3. Novel 4-Heteroaryl-Antipyrines as DPP-IV Inhibitors

      Sobhi M. Gomha, Taha M. A. Eldebss, Mohamed G. Badrey, Mohamed M. Abdulla and Abdelrahman S. Mayhoub

      Article first published online: 23 JUN 2015 | DOI: 10.1111/cbdd.12593

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      Novel 4-Heteroaryl-Antipyrines were synthesized and evaluated as a novel scaffold in the field of DPP-IV Inhibitors.

    4. Discovery of New 4-Alkoxyquinazoline-Based Derivatives as Potent VEGFR2 Inhibitors

      Yong Yin, Shao Sha, Yan-Ting Wang, Xun Wu, She-Feng Wang, Fang Qiao, Peng-Cheng Lv and Hai-Liang Zhu

      Article first published online: 23 JUN 2015 | DOI: 10.1111/cbdd.12596

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      Twenty-one 4-alkoxyquinazoline-based derivatives as vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors have been designed and synthesized, and their biological activities were evaluated. Of these compounds, compound 3h exhibited the most potent inhibitory activities against VEGFR2 tyrosine kinase and cell proliferation, with the IC50 values of 2.89 nm (for VEGFR2) and 0.25 μm (for MCF-7).

    5. Design, Synthesis, and Antitumor Activity of (E,Z)-1-(dihydrobenzofuran-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)-2-propen-1-ones

      Wan Li, Zi-Hui Yang, Ai-Xi Hu, Xiao-Wei Yan, Na Ding and Jiao Ye

      Article first published online: 23 JUN 2015 | DOI: 10.1111/cbdd.12601

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      A series of (E,Z)-1-(dihydrobenzofuran-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)-2-propen-1-ones were designed and synthesized, and their biological activities against tumor cell lines were evaluated in vitro. Compounds (E,Z)-C24 with para-nitro group exhibited the most consistently potent activities against three neoplastic cells, with IC50 ranging from 3.2 to 7.1 μm. Further researches showed that compounds (E,Z)-C24 could induce cell apoptosis and arrest cells cycle at the G2/M and S phases.

    6. Transmembrane Helix Assembly by Max–Min Ant System Algorithm

      Kanon Sujaree, Sunan Kitjaruwankul, Panisak Boonamnaj, Chirayut Supunyabut and Pornthep Sompornpisut

      Article first published online: 23 JUN 2015 | DOI: 10.1111/cbdd.12600

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      A novel efficient algorithm called max–min ant system was designed for solving an assembly of transmembrane proteins. It show noticeably superior convergence performance compared to simulated annealing Monte Carlo and genetic algorithm. The algorithm gives a promising approach for solving structure with low-resolution data.

    7. Antimalarial Effect of 3-Methoxy-1,2-Dioxetanes on the Erythrocytic Cycle of Plasmodium falciparum

      Nicolas S. Lopes, Ariane M. Yoshitake, Adriana F. Silva, Vani X. Oliveira Jr, Leandro S. Silva, Ana A. S. Pinheiro and Luiz Francisco M. L. Ciscato

      Article first published online: 20 JUN 2015 | DOI: 10.1111/cbdd.12599

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      The antimalarial activity of 3-methoxy-1,2-dioxetanes was determined, and is at a similar level as artemisinin; also, their reactivity towards iron(II) correlate linearly with their antimalarial activity.

    8. Cationic Albumin-Conjugated Chelating Agent as a Novel Brain Drug Delivery System in Neurodegeneration

      Golnaz Kamalinia, Fariba Khodagholi, Fatemeh Shaerzadeh, Faranak Tavssolian, Farkhondeh Chaharband, Fatemeh Atyabi, Mohammad Sharifzadeh, Mohsen Amini and Rassoul Dinarvand

      Article first published online: 17 JUN 2015 | DOI: 10.1111/cbdd.12586

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      This manuscript reports a novel cationized albumin-conjugated drug formulation followed by characterization and physicochemical evaluation, cell culture studies for evaluating any related neuroprotective effect as well as the residing molecular mechanisms behind it and an in vivo evaluation of its capability in attenuating Aβ-induced learning and memory deficits. We have demonstrated that cationized albumin-conjugated deferasirox can be exploited as a brain drug delivery system in neurodegenerative disorders by reducing apoptotic and enhancing autophagic pathways.

    9. Characterizing the Free-Energy Landscape of MDM2 Protein–Ligand Interactions by Steered Molecular Dynamics Simulations

      Guodong Hu, Shicai Xu and Jihua Wang

      Article first published online: 15 JUN 2015 | DOI: 10.1111/cbdd.12598

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      Four ligands were dragged out from their MDM2 protein-binding pocket. The differences in free energies calculated by BD-FDT are in agreement with the experimental data. We further found that different binding mechanisms among different ligands are associated with H-bond with Lys51 and Glu25.

  2. Research Letters

    1. 2-Pyridinyl-4(3H)-Quinazolinone: A Scaffold for Anti-influenza A Virus Compounds

      Shixu Liu, Wei Wang, Long Jiang, Shengbiao Wan, Lijuan Zhang, Rilei Yu and Tao Jiang

      Article first published online: 15 JUN 2015 | DOI: 10.1111/cbdd.12589

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      A series of 2-pyridinyl-3-substituted-4(3H)-quinazolinones were designed based on the scaffold of 2-pyridinyl-4(3H)-quinazolinone and their anti-IVA (H1N1) activities and underlying molecular mechanisms were investigated. The results revealed that several compounds exhibited high anti-IVA activities, and are comparable or even better than that of the marketed drug, ribavirin.

  3. Research Articles

    1. Bongkrekic Acid Analogue, Lacking One of the Carboxylic Groups of its Parent Compound, Shows Moderate but pH-insensitive Inhibitory Effects on the Mitochondrial ADP/ATP Carrier

      Atsushi Yamamoto, Keisuke Hasui, Hiroshi Matsuo, Katsuhiro Okuda, Masato Abe, Kenji Matsumoto, Kazuki Harada, Yuya Yoshimura, Takenori Yamamoto, Kazuto Ohkura, Mitsuru Shindo and Yasuo Shinohara

      Article first published online: 13 JUN 2015 | DOI: 10.1111/cbdd.12594

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      Inhibitory effects of 17 bongkrekic acid analogues derived from the intermediates obtained during its total synthesis, on the mitochondrial ATP/ATP carrier were examined. One compound, KH-7, lacking one of the carboxylic groups of its parent compound, showed moderate but pH-intensive inhibitory effects on the mitochondrial ADP/ATP carrier.

  4. Reviews

    1. Heat-Shock Protein 90 (Hsp90) as Anticancer Target for Drug Discovery: An Ample Computational Perspective

      Hezekiel M. Kumalo, Soumendranath Bhakat and Mahmoud E. Soliman

      Article first published online: 11 JUN 2015 | DOI: 10.1111/cbdd.12582

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      In this review, we provide an up-to-date systematic overview on the different computational models implemented toward the design of Hsp90 inhibitors as anticancer agents. This article encompasses on a broad range of topics including background and current statistics of cancer, different anticancer targets including Hsp90, and the structure and function of Hsp90 from an experimental perspective, for example, X-ray and NMR to get a comprehensive overview on this emerging drug target. We believe that the information, computational methods, and perspectives highlighted in this report would assist researchers in the discovery of potential anticancer agents.

  5. Research Articles

    1. Targeting Of miR9/NOTCH1 Interaction Reduces Metastatic Behavior in Triple-negative Breast Cancer

      Samira Mohammadi-Yeganeh, Ardalan Mansouri and Mahdi Paryan

      Article first published online: 3 JUN 2015 | DOI: 10.1111/cbdd.12584

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      miR-9 correlation with NOTCH1 play a role in Notch signaling pathway and is involved in metastatic breast cancer. So, inhibition of NOTCH1 signaling by miR-9 can propose as a new therapeutic approach.

    2. Synthesis and Anti-neuroinflammatory Activity of Lactone Benzoyl Hydrazine and 2-nitro-1-phenyl-1H-Indole Derivatives as p38α MAPK Inhibitors

      Bao Cheng, Yongsheng Lin, Ming Kuang, Sai Fang, Qiong Gu, Jun Xu and Laiyou Wang

      Article first published online: 1 JUN 2015 | DOI: 10.1111/cbdd.12581

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      We designed, synthesized and evaluated two series lactone benzoyl hydrazine and 2-nitro-1-phenyl-1H-Indole derivatives for novel promising chemical lead p38α MAPK inhibitors as anti-neuroinflammatory agents in fighting against Alzheimer's diseases.

    3. Structural Basis of Non-Steroidal Anti-Inflammatory Drug Diclofenac Binding to Human Serum Albumin

      Yao Zhang, Philbert Lee, Shichu Liang, Zuping Zhou, Xiaoyang Wu, Feng Yang and Hong Liang

      Article first published online: 28 MAY 2015 | DOI: 10.1111/cbdd.12583

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      Three DIC molecules bind to HSA main through hydrophobic interactions and hydrogen bond. One is located in IB subdomain, the others co-bind to big hydrophobic pocket in IIA subdomain. Interestingly, the DIC binding in side chamber of binding pocket projects into cleft of IIA and IIIA subdomain.

    4. Amino Acid-Based Cationic Lipids With α-Tocopherol Hydrophobic Tail for Efficient Gene Delivery

      Wen-Jing Yi, Li-Ting Zheng, Rong-Chuan Su, Qiang Liu and Zhi-Gang Zhao

      Article first published online: 28 MAY 2015 | DOI: 10.1111/cbdd.12585

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      Biocompatible amino acid-based cationic lipids with α-tocopherol hydrophobic tails were synthesized and applied as non-viral gene vectors.

    5. Syntheses, Cholinesterases Inhibition, and Molecular Docking Studies of Pyrido[2,3-b]pyrazine Derivatives

      Abdul Hameed, Syeda T. Zehra, Syed J. A. Shah, Khalid M. Khan, Rima D. Alharthy, Norbert Furtmann, Jürgen Bajorath, Muhammad N. Tahir and Jamshed Iqbal

      Article first published online: 28 MAY 2015 | DOI: 10.1111/cbdd.12579

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      A series of pyrido[2,3-b]pyrazine (6a-6q) derivatives has been synthesized and evaluated for inhibitory activities against cholinesterases; acetylcholinesterase, and butyrylcholinesterase. Molecular docking of active compounds was also performed to suggest the putative binding modes with cholinesterases.

    6. Synthesis and Evaluation of Derivatives of the Proteasome Deubiquitinase Inhibitor b-AP15

      Xin Wang, Pádraig D'Arcy, Thomas R. Caulfield, Aneel Paulus, Kasyapa Chitta, Chitralekha Mohanty, Joachim Gullbo, Asher Chanan-Khan and Stig Linder

      Article first published online: 27 MAY 2015 | DOI: 10.1111/cbdd.12571

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      The compound b-AP15 was previously shown to inhibit proteasome DUB (deubiquitinase) activity, leading to proteasome blocking and tumor cell apoptosis. The authors have examined the biological activities of a number of structurally related compounds and describe the analogue VLX1570. This compound is an inhibitor of proteasome DUBs USP14 and UCHL5, whereas other DUBs are not significantly inhibited.

    7. Long Non-coding RNA Linc-ITGB1 Knockdown Inhibits Cell Migration and Invasion in GBC-SD/M and GBC-SD Gallbladder Cancer Cell Lines

      Lei Wang, Yunjiao Zhang, Wenjie Lv, Jianhua Lu, Jiasheng Mu, Yingbin Liu and Ping Dong

      Article first published online: 20 MAY 2015 | DOI: 10.1111/cbdd.12573

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      Long non-coding RNA linc-ITGB1 is differentially expressed in a pair of higher and lower metastatic gallbladder cancer cell sublines. Linc-ITGB1 promoted gallbladder cancer invasion and metastasis by accelerating the process of epithelial-to-mesenchymal transition. Linc-ITGB1 RNA interference might be a potential form of gallbladder cancer treatment in advanced cases.

    8. A Peptide Inhibitor Derived from the Conserved Ectodomain Region of DENV Membrane (M) Protein with Activity Against Dengue Virus Infection

      Aussara Panya, Nunghathai Sawasdee, Mutita Junking, Chatchawan Srisawat, Kiattawee Choowongkomon and Pa-thai Yenchitsomanus

      Article first published online: 20 MAY 2015 | DOI: 10.1111/cbdd.12576

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      The interaction of two dengue virus (DENV) surface proteins, envelope (E) and membrane (M), is important for virus stability and infectivity. We synthesized a peptide inhibitor mimicking DENV M protein (MLH40) to interfere the E-M protein interaction. MLH40 peptide in micromolar ranges inhibited four DENV serotypes in the in vitro experiments. This finding suggested that MLH40 is potential for further development as anti-DENV drug.

    9. Design, Synthesis, and Biological Evaluation of Scutellarein Carbamate Derivatives as Potential Multifunctional Agents for the Treatment of Alzheimer's Disease

      Zhi-pei Sang, Xiao-ming Qiang, Yan Li, Bei Wu, Hui Zhang, Ming-gao Zhao and Yong Deng

      Article first published online: 20 MAY 2015 | DOI: 10.1111/cbdd.12580

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      A series of scutellarein carbamate derivatives were designed, synthesized and evaluated as multifunctional agents for the treatment of Alzheimer's disease. Among the reported analogues, compound 7b demonstrated potent AChE and BuChE inhibitory activities, antioxidant activities, metals chelation and neuroprotective effects. It could improve memory impairment induced by scopolamine, ethanol and sodium nitrite, and could remarkably decreased the activity of acetylcholinesterase in mice brain.

    10. Identification of Orthologous Target Pairs with Shared Active Compounds and Comparison of Organism-specific Activity Patterns

      Dilyana Dimova, Dagmar Stumpfe and Jürgen Bajorath

      Article first published online: 18 MAY 2015 | DOI: 10.1111/cbdd.12578

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      Compound-based relationships between orthologous targets from many organisms were systematically identified. Orthologous target pairs were generated and classified. Many candidate compounds were identified that were potent against non-human orthologues but had no activity records for corresponding human targets.

    11. Isoenzyme- and Allozyme-Specific Inhibitors: 2,2′-Dihydroxybenzophenones and Their Carbonyl N-Analogues that Discriminate between Human Glutathione Transferase A1-1 and P1-1 Allozymes

      Foteini M. Pouliou, Trias N. Thireou, Elias E. Eliopoulos, Petros G. Tsoungas, Nikolaos E. Labrou and Yannis D. Clonis

      Article first published online: 14 MAY 2015 | DOI: 10.1111/cbdd.12574

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      Structural differences between the active sites of human GST isoenzyme A1-1 and three P1-1 allozymes (left protein models) determine the absolute discriminating ability of certain benzophenones and their carbonyl N-analogues (right; bound models in blue, green and red). Such findings are important for the rational design of inhibitors against MDR-involved human GSTs.

    12. Novel Selective Inhibitor of Leishmania (Leishmania) amazonensis Arginase

      Edson R. da Silva, Nubia Boechat, Luiz C. S. Pinheiro, Monica M. Bastos, Carolina C. P. Costa, Juliana C. Bartholomeu and Talita H. da Costa

      Article first published online: 14 MAY 2015 | DOI: 10.1111/cbdd.12566

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      Three novel triazolopyrimidine have been synthesized and evaluated as arginase inhibitors. Compound 30 has a CF3 group in the 2-position (R1) and a hydrazinecarbothioamide in the 7-position (R3). Compound 30 showed an IC50 of 16.5 ± 0.5 and is a non-competitive inhibitors (Ki = Ki′) with Ki = 17 ± 1 μm.

    13. Synthesis and Biological Evaluation of Kojic Acid Derivatives Containing 1,2,4-triazole as Potent Tyrosinase Inhibitors

      Wenlin Xie, Jingai Zhang, Xiaojing Ma, Wenqian Yang, Ying Zhou, Xufu Tang, Yan Zou, Hui Li, Jingjing He, Shimin Xie, Yunhui Zhao and Fengping Liu

      Article first published online: 14 MAY 2015 | DOI: 10.1111/cbdd.12577

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      A series of novel 5-substituted-3-[5-hydroxy-4-pyrone-2-yl- methymercapto]-4-amino-1,2,4-triazole were synthesized. All newly synthesized compounds were screened for tyrosinase inhibitory activity. Most of the prepared compounds exhibited significant inhibitory activity of tyrosinase in vitro, and the structure-activity relationship was discussed.

    14. Downregulation of TPTE2P1 Inhibits Migration and Invasion of Gallbladder Cancer Cells

      Wenjie Lv, Lei Wang, Jianhua Lu, Jiasheng Mu, Yingbin Liu and Ping Dong

      Article first published online: 11 MAY 2015 | DOI: 10.1111/cbdd.12533

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      Lentivirus-mediated RNAi technique was employed to silence the pseudogene of TPTE2 (TPTE2P1) to enhance the activity of TPTE2. Depletion of TPTE2P1 remarkably inhibited gallbladder cancer cell migration and invasion. TPTE2P1 knockdown could elevate the expression of β-catenin via epithelial-mesenchymal transition signaling.

    15. Re(I) and Tc(I) Complexes for Targeting Nitric Oxide Synthase: Influence of the Chelator in the Affinity for the Enzyme

      Bruno L. Oliveira, Maurício Morais, Filipa Mendes, Irina S. Moreira, Carlos Cordeiro, Pedro A. Fernandes, Maria J. Ramos, Roger Alberto, Isabel Santos and João D. G. Correia

      Article first published online: 7 MAY 2015 | DOI: 10.1111/cbdd.12575

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      Molecular dynamics simulations suggested that the high affinity of L4 and L5 for iNOS is due to strong interactions among the NH3+ and inline image groups of the chelator and the polar residues of the binding cavity, which are hampered by metallation. The higher inhibitory potency of Re5 compared to Re4 was assigned to the increased bulkiness of its organometallic tail and the presence of additional anchoring groups. The organometallic tail of Re6 is not accommodated within the binding pocket of iNOS.

    16. Tubulin Inhibitor Identification by Bioactive Conformation Alignment Pharmacophore-Guided Virtual Screening

      Shanthi Nagarajan, Min Jeong Choi, Yong Seo Cho, Sun-Joon Min, Gyochang Keum, Soo Jin Kim, Chang Sik Lee and Ae Nim Pae

      Article first published online: 5 MAY 2015 | DOI: 10.1111/cbdd.12568

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      Bioactive conformation alignment pharmacophore (BCAP) model generated based on protein ligand interaction represented at the αβ tubulin heterodimers interface in the left panel. The final hit molecule H05 identified from the BCAP and docking screening shown in the right panel.

    17. Synthesis and Evaluation of Trehalose-Based Compounds as Novel Inhibitors of Cancer Cell Migration and Invasion

      Yong-Li Jiang, Shui-Xian Li, Yu-Jing Liu, Lian-Ping Ge, Xiu-Zhen Han and Zhao-Peng Liu

      Article first published online: 30 APR 2015 | DOI: 10.1111/cbdd.12569

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      A convenient synthetic approach for the preparation of 6,6′-dideoxy-6,6′-bis(acylamino)-α,α-D-trehaloses was developed. Compound 8b was discovered as a no cytotoxic anti-invasive agent against murine colon 26-L5 and human breast MDA-MB-231 cancer cells. It can inhibit the activity on MMP-9 and suppress the expression of MMP-9, VEGF and p-Akt in breast cancer cells.

    18. Combination of Pharmacophore Matching, 2D Similarity Search, and In Vitro Biological Assays in the Selection of Potential 5-HT6 Antagonists from Large Commercial Repositories

      Krisztina Dobi, Beáta Flachner, Mária Pukáncsik, Enikő Máthé, Melinda Bognár, Mária Szaszkó, Csaba Magyar, István Hajdú, Zsolt Lőrincz, István Simon, Ferenc Fülöp, Sándor Cseh and György Dormán

      Article first published online: 30 APR 2015 | DOI: 10.1111/cbdd.12563

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      A combination of 2D similarity approach and pharmacophore matching was used in selecting potential 5-HT6 antagonists. Three pharmacophore models were created based on the structure of the reference compounds and the 1st round hit compounds. The pharmacophore search resulted in a high hit rate (40%) and led to novel chemotypes, while 2D similarity search had slightly better hit rate (51%), but lacking novelty.

  6. Research Letters

    1. Synthesis of 5,6-dihydro-4H-benzo[d]isoxazol-7-one and 5,6-dihydro-4H-isoxazolo[5,4-c]pyridin-7-one Derivatives as Potential Hsp90 Inhibitors

      Loana Musso, Raffaella Cincinelli, Giuseppe Giannini, Fabrizio Manetti and Sabrina Dallavalle

      Article first published online: 30 APR 2015 | DOI: 10.1111/cbdd.12570

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      A series of 5,6-dihydro-4H-benzo[d]isoxazol-7-ones and 5,6-dihydro-4H-isoxazolo[5,4-c]pyridin-7-ones was designed, synthesized, and assayed to investigate affinity toward Hsp90 protein. Compounds carrying a resorcinol-like fragment showed a remarkable inhibitory effect on Hsp90. Docking calculations were performed to investigate the orientation of the new compounds within the binding site of the enzyme.

    2. Lazaroids U83836E and U74389G are Potent, Time-Dependent Inhibitors of Caspase-1

      Margaret Kawarski, Thomas K. Hagerman and Caitlin E. Karver

      Article first published online: 30 APR 2015 | DOI: 10.1111/cbdd.12572

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      Caspase-1 undergoes potent and time-dependent inhibition using the antioxidant lazaroids U83836E and U74389G. Both lazaroids inhibited caspase-1 with Ki values near 50 nm and were readily reversed to regenerate active caspase-1. These studies provide a link between antioxidants and caspase-1 inhibition for the potential treatment of inflammatory disorders.

  7. Research Articles

    1. Prediction of Human Clearance Based on Animal Data and Molecular Properties

      Wenkang Huang, Lv Geng, Rong Deng, Shaoyong Lu, Guangli Ma, Jianxiu Yu, Jian Zhang, Wei Liu, Tingjun Hou and Xuefeng Lu

      Article first published online: 28 APR 2015 | DOI: 10.1111/cbdd.12567

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      A SVM model based on molecular descriptors and animal data was built to predict human clearance. Compared with the conventional Mahmood method, the SVM model, constructed on the 122 commercially available drugs, can markedly enhance the prediction performance of CLhuman. This approach should be considered as an improved allometric scaling method in further drug research and development.

    2. Design, Synthesis, and Biological Evaluation of Novel Peptide Gly3-MC62 Analogues as Potential Antidiabetic Agents

      Baowei Yang, Chenyu Zhang, Xue Li, Sijia Yan, Wei Wei, Xuekun Wang, Xin Deng, Wenlong Huang and Hai Qian

      Article first published online: 25 APR 2015 | DOI: 10.1111/cbdd.12564

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      Two series of Gly3-MC62 analogues were synthesized and were evaluated for their antihyperglycemic effects. Antihyperglycemic effect of III-4 was more potent than that of parent peptide Gly3-MC62. III-4 merits further screening for antihyperglycemic/antioxidative effects.

    3. Targeting NAMPT for Therapeutic Intervention in Cancer and Inflammation: Structure-Based Drug Design and Biological Screening

      Venkat K. Pulla, Dinavahi S. Sriram, Vijay Soni, Srikant Viswanadha, Dharmarajan Sriram and Perumal Yogeeswari

      Article first published online: 24 APR 2015 | DOI: 10.1111/cbdd.12562

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      In this study, inhibitors against NAMPT were designed using an energy-based pharmacophore strategy and evaluated for efficacy in cellular assays. Besides reducing cellular pools of NAD and NMN, NAMPT inhibitors decreased concentrations of reactive oxygen species as well as mRNA levels of TNFα and IL6, thereby implicating their potential in alleviating the inflammatory process.

    4. Anticancer Properties of Novel 4-methylene-1,2-diphenylpyrazolidin-3-ones

      Katarzyna Gach, Jacek Szymański, Dorota Pomorska, Angelika Długosz, Jakub Modranka, Marlena Michalak, Tomasz Janecki and Anna Janecka

      Article first published online: 21 APR 2015 | DOI: 10.1111/cbdd.12565

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      Two α-methylene-γ-lactams with an additional nitrogen atom in the lactam ring, 5-vinyl-1,2-diphenyl-4-methylenepyrazolidin-3-one (2a) and 5-phenyl-1,2-diphenyl-4 methylenepyrazolidin-3-one (2b) were synthesized and tested for their anti-cancer activity in MCF-7 cells. Both compounds inhibited cell proliferation and induced DNA damage and apoptosis. Additionally, 2a showed synergistic effect in co-treatment with anti-caner drugs, oxaliplatin and 5-fluorouracil.

  8. Research Letters

    1. A Constrained Helical Peptide Against S100A4 Inhibits Cell Motility in Tumor Cells

      Gitashri Naiya, Stephanie Kaypee, Tapas K. Kundu and Siddhartha Roy

      Article first published online: 15 APR 2015 | DOI: 10.1111/cbdd.12553

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      S100A4 protein plays a determinative role in cell motility and metastasis. A constrained helical peptide was designed and synthesized which binds to the target with high affinity. The peptide inhibits cell motility in two cancer cells in would-healing assays.

  9. Research Articles

    1. Design, Synthesis and Biological Evaluation of Imidazo[1,2-a]pyridine Derivatives as Novel DPP-4 Inhibitors

      Qing Li, Muxing Zhou, Li Han, Qing Cao, Xinning Wang, LeiLei Zhao, Jinpei Zhou and Huibin Zhang

      Article first published online: 12 APR 2015 | DOI: 10.1111/cbdd.12560

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      A new series of DPP-4 inhibitors with imidazo[1,2-a]pyridine scaffold were designed by exploiting scaffold hopping strategy and docking study. Structure modifications led to identification of compound 5d as a potent (IC50 = 0.13 μm), selective (DPP-8/DPP-4 = 215 and DPP-9/DPP-4 = 192) and in vivo efficacious DPP-4 inhibitor.

    2. Improving the Specificity of the Prostate-Specific Antigen Substrate Glutaryl-Hyp-Ala-Ser-Chg-Gln as a Promoiety

      Herve Aloysius and Longqin Hu

      Article first published online: 9 APR 2015 | DOI: 10.1111/cbdd.12559

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      Systematic replacements of the N-terminal segment in the known PSA substrate sequence glutaryl-Hyp-Ala-Ser-Chg-Gln with D-retro-inverso-peptides resulted in PSA peptide substrates with improved specificity and plasma stability. GABA[LEFTWARDS ARROW]D-Ser-ψ[NH-CO-NH]-Ala-Ser-Chg-Gln-AMC (5) and GABA[LEFTWARDS ARROW]mGly-Ala-Ser-Chg-Gln-AMC (6) were most stable to non-PSA-mediated proteolysis while P5 substitution of Hyp with Ser as in 11 showed significant improvements in PSA cleavage rate.

    3. In Vitro and In Vivo Evaluation of Small Cationic Abiotic Lipopeptides as Novel Antifungal Agents

      Sandeep Lohan, Jitender Monga, Chetan Singh Chauhan and Gopal Singh Bisht

      Article first published online: 7 APR 2015 | DOI: 10.1111/cbdd.12558

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      All tested lipopeptides exhibit good antifungal activity with negligible difference between the MICs against susceptible and drug resistant clinical isolates. In particular, LP24 display highest potency against most of the tested fungal isolates with MICs in the range of 1.5–4.5 mg/L. LP24 (5 mg/kg), significantly reduces the A. fumigatus burden among the various organs of infected animals and 70% of infected mice were survived when observed for 28 days.

    4. Some Anti-Inflammatory Agents Inhibit Esterase Activities of Human Carbonic Anhydrase Isoforms I and II: An In Vitro Study

      Zuhal Alım, Namık Kılınç, Mehmet M. İşgör, Bülent Şengül and Şükrü Beydemir

      Article first published online: 7 APR 2015 | DOI: 10.1111/cbdd.12561

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      Carbonic anhydrases (CAs) are known as a drug target enzymes. The inhibitors of the enzyme are important compounds for discovery new therapeutic agents and understanding in detail protein-drug interactions at molecular level. So, the in vitro effects of some anti-inflammatory agents such as tenoxicam, fluorometholone acetate and dexamethasone were investigated on esterase activity of human erythrocyte CA-I and II and these drugs were potent inhibitors against esterase activity of human erythrocyte CA-I and II was shown.

  10. Reviews

    1. Cdc42: Role in Cancer Management

      Muhammad Imran Qadir, Amna Parveen and Muhammad Ali

      Article first published online: 7 APR 2015 | DOI: 10.1111/cbdd.12556

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      Over expression of Cdc42 cause the bind of IQGAP with ß1 integrin whic in turns disrupt the cell adhesion and develop tumor progression.

  11. Research Articles

    1. Screening Feature Genes of Venous Thromboembolism with DNA Microarray

      Tao Zhou, Yudong Zhang, Peng Wu, Qiang Sun and Yanan Guo

      Article first published online: 1 APR 2015 | DOI: 10.1111/cbdd.12557

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      The bioinformatics methods were applied to screen the feature genes and pathways related with venous thromboembolism. The miRNA target gene network and PPI network were constructed and the function of the differentially expressed genes were analyzed. The featured genes may provide the possibility of therapeutic targets for venous thromboembolism.

    2. Synthesis, Biological Evaluation, and Computer-Aided Drug Designing of New Derivatives of Hyperactive Suberoylanilide Hydroxamic Acid Histone Deacetylase Inhibitors

      Song Zhang, Weibin Huang, Xiaonan Li, Zhicheng Yang and Binghong Feng

      Article first published online: 30 MAR 2015 | DOI: 10.1111/cbdd.12554

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      Compared with SAHA, our compounds showed obvious superiority in molecular docking studies and biological test (high efficiency and low toxicity). All of our results indicated that these SAHA cap derivatives could serve as potential lead compounds for further optimization. N3F and N2E both displayed promising profile as antitumor candidates for the treatment of human glioma.

    3. Insights into the Interaction Mechanism of Ligands with Aβ42 Based on Molecular Dynamics Simulations and Mechanics: Implications of Role of Common Binding Site in Drug Design for Alzheimer's Disease

      Harish S. Kundaikar and Mariam S. Degani

      Article first published online: 28 MAR 2015 | DOI: 10.1111/cbdd.12555

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      Our study reveals a single preferential binding site (shown in grey) for all the currently known ligands on the NMR solution structure of Aβ protofibrils, which can be used in rationalizing structure based drug design of diagnostics or therapeutics for Alzheimer's disease. Differences in the interactions of known ligands was observed, correlating to their distinct modes of activity as therapeutics or diagnostics.

    4. Improving the Tuberculosis Drug Development Pipeline

      Dimitrios Evangelopoulos and Timothy D. McHugh

      Article first published online: 28 MAR 2015 | DOI: 10.1111/cbdd.12549

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      The drug development in tuberculosis is a slow process and the biology of its aetiological agent Mycobacterium tuberculosis complements to the complexity of evaluating new drugs and drug combinations. To accelerate the drug development, evaluation of different models is needed from in vitro screens that take into consideration the different physiological states of the bacterium found in human disease to in vivo experiments and integration of clinical data. Furthermore, identification of more sensitive biomarkers for drug efficacy and treatment success monitoring throughout the drug development procedures is required for an improved outcome.

    5. Inhibition of Acetylcholinesterase (AChE): A Potential Therapeutic Target to Treat Alzheimer's Disease

      Yong Li, Xiao-xiao Zhang, Li-juan Jiang, Li Yuan, Ting-ting Cao, Xia Li, Lin Dong, Ying Li and Shu-Fan Yin

      Article first published online: 28 MAR 2015 | DOI: 10.1111/cbdd.12550

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      A new series of icariin derivatives were synthesized and evaluated for their in vitro acetylcholinesterase (AChE) inhibitory activity. Most of the tested compounds exhibited high AChE inhibition and low toxicity, and among which compounds 1, 2, and 10 were the most potent (IC50 = 71.52 ± 22.43, 8.28 ± 1.45, 5.830 ± 1.78 nm, respectively).

    6. Curcumin Binding to Beta Amyloid: A Computational Study

      Praveen P. N. Rao, Tarek Mohamed, Karan Teckwani and Gary Tin

      Article first published online: 24 MAR 2015 | DOI: 10.1111/cbdd.12552

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      Curcumin is a known inhibitor of beta amyloid. This study correlates its binding to the hexapeptide steric zipper assembly and full length peptide. These investigations show that curcumin binding promotes non-toxic forms of amyloid aggregates.

    7. Combined Molecular Docking, 3D-QSAR, and Pharmacophore Model: Design of Novel Tubulin Polymerization Inhibitors by Binding to Colchicine-binding Site

      Dong-Dong Li, Ya-Juan Qin, Xin Zhang, Yong Yin, Hai-Liang Zhu and Lin-Guo Zhao

      Article first published online: 20 MAR 2015 | DOI: 10.1111/cbdd.12545

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      Evaluated by a series of combination of commonly used computer methods such as molecular docking, 3D-QSAR, and pharmacophore model, we can obtain the ultimate 16 tubulin polymerization inhibitors derived from five important basic scaffolds in the field of medicinal chemistry. Among these compounds, compound A-132 with moderate activity in in silico screening was synthesized, and subsequently validated for preliminary inhibition of tubulin polymerization by immunofluorescence assay.

    8. Controlled and Targeted Drug Delivery by a UV-responsive Liposome for Overcoming Chemo-resistance in Non-Hodgkin Lymphoma

      Huafei Li, Kun Guo, Cong Wu, Ling Shu, Shiwei Guo, Jing Hou, Naping Zhao, Lixin Wei, Xiaobo Man and Li Zhang

      Article first published online: 20 MAR 2015 | DOI: 10.1111/cbdd.12551

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      This study describes a novel CD20 targeting liposomal drug delivery system with appropriate size, well-defined regular spherical structure, favorable biocompatibility and high serum stability. The doxorubicin loaded liposomes exhibits exceptionally potent lymphoma suppression abilities in both in and ex vivo experiments, which merits further investigation in the clinic.

    9. Design, Synthesis and in vivo Evaluation of Novel C-Aryl Glucosides as Potent Sodium-Dependent Glucose Cotransporters Inhibitors for the Treatment of Diabetes

      Zheng Li, Xuekun Wang, Xue Xu, Qianqian Qiu, Lei Jiao, Wenlong Huang and Hai Qian

      Article first published online: 20 MAR 2015 | DOI: 10.1111/cbdd.12547

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      A series of novel C-aryl glucosides with substituents at the 3′- position or cyclization at 3′ 4′- positions of the distal aryl ring were designed and synthesized. Once-daily 19a treatment 30 days exhibited sustained antihyperglycemic effect without particular side effects.

    10. Synthesis and Anti-Inflammatory Evaluation of Novel C66 Analogs for the Treatment of LPS-Induced Acute Lung Injury

      Jianpeng Feng, Bing Xiao, Wenbo Chen, Ting Ding, Lingfeng Chen, Pengtian Yu, Fengli Xu, Huajie Zhang, Zhiguo Liu and Guang Liang

      Article first published online: 20 MAR 2015 | DOI: 10.1111/cbdd.12548

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      Novel asymmetric C66 analogs were synthesized and evaluated their anti-inflammation for the treatment of LPS-induced acute lung injury.

    11. Knockdown of Myosin VI Inhibits Proliferation of Hepatocellular Carcinoma Cells In Vitro

      Xiaoming Ma, Jiqi Yan, Wei Chen, Peng Du, Jiaming Xie, Hongpei Yu and Haorong Wu

      Article first published online: 17 MAR 2015 | DOI: 10.1111/cbdd.12544

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      Myosin VI is overexpressed in hepatocellular carcinoma tissues. Knockdown of myosin VI resulted in a significant diminution in hepatocellular carcinoma cell proliferation via cell cycle arrest. Knockdown of myosin VI caused an obvious decrease in PRAS40 phosphorylation and an increase in p38 phosphorylation.

    12. Design, Synthesis, and Antimicrobial Evaluation of Novel Quinolone Imidazoles and Interactions with MRSA DNA

      Ling Zhang, Kannekanti Vijaya Kumar, Syed Rasheed, Rong-Xia Geng and Cheng-He Zhou

      Article first published online: 16 MAR 2015 | DOI: 10.1111/cbdd.12532

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      Some compounds exhibited strong anti-MRSA activity with low cytotoxicity. Inducing bacterial resistance by target compounds was much slower than clinical drugs. Interactions of compound and MRSA DNA indicated a possible interaction mechanism.

    13. Synthesis and Evaluation of 3-(furo[2,3-b]pyridin-3-yl)-4-(1H-indol-3-yl)-maleimides as Novel GSK-3β Inhibitors and Anti-Ischemic Agents

      Qing Ye, Qiu Li, Yubo Zhou, Lei Xu, Weili Mao, Yuanxue Gao, Chenhui Li, Yuan Xu, Yazhou Xu, Hong Liao, Luyong Zhang, Jianrong Gao, Jia Li and Tao Pang

      Article first published online: 16 MAR 2015 | DOI: 10.1111/cbdd.12546

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      A series of novel 3-(furo[2,3-b]pyridin-3-yl)-4-(1H- indol-3- yl)-maleimides were prepared and identified as potent GSK-3β inhibitors and anti-ischemic agents. In the in vivo cerebral ischemia animal model, compound 5o reduced infarct size by 10% and improved the neurological deficit following focal cerebral ischemia.

    14. Discovery of Novel 2-(piperidin-4-yl)-1H-benzo[d]imidazole Derivatives as Potential Anti-Inflammatory Agents

      Qing Li, Qinghua Hu, Xinning Wang, Yang Zong, Leilei Zhao, Junhao Xing, Jinpei Zhou and Huibin Zhang

      Article first published online: 16 MAR 2015 | DOI: 10.1111/cbdd.12513

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      Based on the hit compound 5, two series of 2-(piperidin-4-yl)-1H-benzo[d]imidazole derivative 6ag and 7ah were designed and synthesized as novel anti-inflammatory agents, in which compound 6e showed most potent inhibitory activity on NO (IC50 = 0.86 μm) and TNF-α (IC50 = 1.87 μm) production.

    15. Synthesis and Evaluation of Cleistanthin A Derivatives as Potent Vacuolar H+-ATPase Inhibitors

      Yu Zhao, Yapeng Lu, Jinlong Ma and Li Zhu

      Article first published online: 13 MAR 2015 | DOI: 10.1111/cbdd.12538

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      Glycosides and alkane derivatives of cleistanthin A have been synthesized. Compounds 3e and 4a displayed strong antiproliferative activity and vacuolar H+-ATPase inhibitory activity.

    16. Targeting Influenza A Virus RNA Promoter

      Angel Bottini, Surya K. De, Bainan Wu, Changyan Tang, Gabriele Varani and Maurizio Pellecchia

      Article first published online: 13 MAR 2015 | DOI: 10.1111/cbdd.12534

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      The influenza A RNA promoter is universally conserved among influenza A virus strains, making it potentially an ideal drug target for novel antiviral agents. Using an NMR-based approach, we report on the characterization and initial SAR studies of RNA binding compounds, including ex vivo anti-influenza activity assays.

    17. 4-Aminoquinoline Derivatives as Potential Antileishmanial Agents

      Luciana M. R. Antinarelli, Rafael M. P. Dias, Isabela O. Souza, Wallace P. Lima, Jacy Gameiro, Adilson D. da Silva and Elaine S. Coimbra

      Article first published online: 11 MAR 2015 | DOI: 10.1111/cbdd.12540

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      The leishmanicidal activity of a series of 4-aminoquinoline (AMQ) derivatives was assayed against Leishmania amazonensis. The compound AMQ-j exhibited a strong leishmanicidal activity its mechanism of action appears to be mediated by mitochondrial dysfunction associated to ROS production.

  12. Research Letters

    1. New Oxidovanadium Complexes Incorporating Thiosemicarbazones and 1, 10-Phenanthroline Derivatives as DNA Cleavage, Potential Anticancer Agents, and Hydroxyl Radical Scavenger

      Peng Ying, Pengfei Zeng, Jiazheng Lu, Hongyuan Chen, Xiangwen Liao and Ning Yang

      Article first published online: 9 MAR 2015 | DOI: 10.1111/cbdd.12535

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      Four oxidovanadium complexes were synthesized. They exhibited high activity against different cancer cells and low IC50 values in the range 0.2–10.0 μm. In addition, they expressed efficient hydroxyl radical scavenging properties.

    2. Probing the Conformational Dynamics of the Bioactive Peptide TLQP-21 in Solution: A Molecular Dynamics Study

      Sandipan Chakraborty, Shamim Akhter, Jesús R. Requena and Soumalee Basu

      Article first published online: 9 MAR 2015 | DOI: 10.1111/cbdd.12541

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      We have explored the folding energy landscape of the peptide TLQP-21 using MD simulation. The peptide is highly flexible in solution and that the region A7-R9 and three C-terminal residues, P19-R21, possess strong helical propensity. The peptide adopts a highly compact globular form stabilized by several hydrogen bonding interactions, π-cationic interactions and strong surface complementarity of hydrophobic residues allows tighter spatial fit of the residues within the core region of the peptide.

  13. Research Articles

    1. Novel Oxazolidinone Antibacterial Analogues with a Substituted Ligustrazine C-ring Unit

      Yan Chen, Zhi-Xiong Ruan, Fang Wang, De-Sheng Huangfu, Ping-Hua Sun, Jing Lin and Wei-Min Chen

      Article first published online: 6 MAR 2015 | DOI: 10.1111/cbdd.12537

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      A series of novel oxazolidinone derivatives with a substituted ligustrazine C-ring unit were designed and synthesized. Meanwhile, their antibacterial and anti-inflammatory activities were evaluated. Compounds 14a and 14b exhibited both antibacterial and anti-inflammatory potential activities.

    2. Synthesis and Antimicrobial Evaluation of 6-Alkylamino-N-phenylpyrazine-2-carboxamides

      Barbora Servusova-Vanaskova, Pavla Paterova, Vladimir Garaj, Jana Mandikova, Jiri Kunes, Lieve Naesens, Petr Jílek, Martin Dolezal and Jan Zitko

      Article first published online: 6 MAR 2015 | DOI: 10.1111/cbdd.12536

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      Tuberculosis (TB) belongs to the most dangerous and frequent infection diseases worldwide. Drug-resistant TB-forms as well as increasing number of patient co-infected with HIV constitute a serious problem and emphasize the need for novel drugs. Pyrazinamide, an essential component of short-course anti-TB chemotherapy, was used as a model compound for substances referred in this project. A series of new pyrazinamide derivatives was designed, synthesized and screened for in vitro antimycobacterial activity.

    3. Synthesis and Biological Evaluation of Oxygen-containing Heterocyclic Ring-fused 23-Hydroxybetulinic Acid Derivatives as Antitumor Agents

      Hengyuan Zhang, Fangzheng Li, Peiqing Zhu, Jie Liu, Hequan Yao, Jieyun Jiang, Wencai Ye, Xiaoming Wu and Jinyi Xu

      Article first published online: 6 MAR 2015 | DOI: 10.1111/cbdd.12543

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      Most of the newly synthesized compounds exhibited more potent antiproliferative activity than patent compound 23-hydroxybetulinic acid (HBA), especially 13e and 14a were about four- to sevenfold more potent against all tested cancer cell lines than HBA. Furthermore, the in vivo antitumor activity of 13e and 14a was validated in H22 liver cancer and B16 melanoma xenograft mouse models.

    4. Solid-Supported Synthesis and 5-HT7/5-HT1A Receptor Affinity of Arylpiperazinylbutyl Derivatives of 4,5-dihydro-1,2,4-triazine-6-(1H)-one

      Katarzyna Grychowska, Nicolas Masurier, Pascal Verdié, Grzegorz Satała, Andrzej J. Bojarski, Jean Martinez, Maciej Pawłowski, Gilles Subra and Paweł Zajdel

      Article first published online: 6 MAR 2015 | DOI: 10.1111/cbdd.12539

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      We have designed and synthesized a novel series of arylpiperazinylbutyl derivatives of 4,5-dihydro-1,2,4-triazine-6(1H)-ones. For this purpose we have developed a new solid-phase methodology enabling construction of the 1,2,4-triazine-6-(1H)-one system from the Fmoc-protected glycine. The study enabled identification of some potent dual 5-HT7/5-HT1A receptor ligands. The structure–affinity relationship analysis revealed that the receptor affinity and selectivity of tested compounds depended on the kind of substituent in position 3 of triazinone fragment as well as substitution pattern of the phenylpiperazine moiety.

    5. Design and Synthesis of Butenolide-based Novel Benzyl Pyrrolones: Their TNF-α based Molecular Docking with In vivo and In vitro Anti-inflammatory Activity

      Yakub Ali, Mohammad Sarwar Alam, Hinna Hamid, Asif Husain, Syed Shafi, Abhijeet Dhulap, Firasat Hussain, Sameena Bano, Chetna Kharbanda, Syed Nazreen and Saqlain Haider

      Article first published online: 1 MAR 2015 | DOI: 10.1111/cbdd.12522

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      Twenty-four benzyl pyrrolones have been synthesized. Compounds 3b and 2b were found to show significant anti-inflammatory and analgesic activity in comparison with standard drug, indomethacin. Both compounds suppressed TNF-α level and protein expression of COX-2 and NF- κB.

    6. Synthesis and Evaluation of a CBZ-AAN-Dox Prodrug and its in vitro Effects on SiHa Cervical Cancer Cells Under Hypoxic Conditions

      Hongyuan Chen, Xiao Liu, Eric S. Clayman, Fangyuan Shao, Manshan Xiao, Xuyan Tian, Wuyu Fu, Caiyun Zhang, Bibo Ruan, Pengjun Zhou, Zhong Liu, Yifei Wang and Wen Rui

      Article first published online: 1 MAR 2015 | DOI: 10.1111/cbdd.12525

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      A novel prodrug, N-benzyloxycarbonyl-Ala-Ala-Asn-Doxorubicin, was synthesized, and its effects on cervical cancer cells were evaluated under hypoxic conditions. The results suggest that the prodrug potentially increases both the safety and efficacy of clinical treatment of tumors by exploiting the tumor's innate expression of legumain.

    7. Novel Diketopiperazine Dihydroorotate Dehydrogenase Inhibitors Purified from Traditional Tibetan Animal Medicine Osteon Myospalacem Baileyi

      Lei Jiang, Huaixiu Wen, Yun Shao, Ruitao Yu, Zenggen Liu, Shuo Wang, Qilan Wang, Xiaohui Zhao, Peng Zhang, Yanduo Tao and Lijuan Mei

      Article first published online: 1 MAR 2015 | DOI: 10.1111/cbdd.12530

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      In this article, we found a natural dihydroorotate dehydrogenase (DHODH) inhibitor by multi-dimensional chromatography and in vitro Homo sapiens recombinant dihydroorotate dehydrogenase inhibition assay. Then, the binding mode of this compound with its receptor DHODH was studied. It is found that the binding mode of this compound was very similar with that of positive control teriflunomide. This compound could serve as a lead compound and more diketopiperazine skeleton DHODH inhibitors could be found.

    8. Design, Synthesis, and In Vitro Evaluation of Novel 3, 7-Disubstituted Coumarin Derivatives as Potent Anticancer Agents

      Yubin Wang, Haitao Liu, Peng Lu, Rui Mao, Xiaojian Xue, Chen Fan and Jinxiong She

      Article first published online: 1 MAR 2015 | DOI: 10.1111/cbdd.12531

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      Twenty-seven 3, 7-dissubstituted coumarin derivatives were designed, synthesized and evaluated in vitro as potent anticancer agents. Methylation of benzimidazole moiety at 3-position of coumarin exhibited significant enhancement of activity.

    9. Role of the Copper(II) Complex Cu[15]pyN5 in Intracellular ROS and Breast Cancer Cell Motility and Invasion

      Ana S. Fernandes, Ana Flórido, Nuno Saraiva, Sara Cerqueira, Sérgio Ramalhete, Madalena Cipriano, Maria Fátima Cabral, Joana P. Miranda, Matilde Castro, Judite Costa and Nuno G. Oliveira

      Article first published online: 27 FEB 2015 | DOI: 10.1111/cbdd.12521

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      Cu[15]pyN5 is a redox-active copper(II) complex developed as a chemotherapy sensitizer for breast cancer. Cu[15]pyN5 decreased MCF7 cell migration, and a cotreatment of the complex with doxorubicin reduced the proteolytic invasion of MDA-MB-231 cells. Cu[15]pyN5 and doxorubicin significantly increased intracellular ROS in both cell lines. Moreover, given the high affinity of the ligand [15]pyN5 for copper(II), it displays potential anti-angiogenic properties. Overall, we present a potential drug that might arrest the progression of breast cancer by complementary mechanisms.

    10. The Pyrazolobenzothiazine Core as a New Chemotype of p38 Alpha Mitogen-Activated Protein Kinase Inhibitors

      Stefano Sabatini, Giuseppe Manfroni, Maria Letizia Barreca, Silke M. Bauer, Marco Gargaro, Rolando Cannalire, Andrea Astolfi, Jose Brea, Carmine Vacca, Matteo Pirro, Serena Massari, Oriana Tabarrini, Maria Isabel Loza, Francesca Fallarino, Stefan A. Laufer and Violetta Cecchetti

      Article first published online: 19 FEB 2015 | DOI: 10.1111/cbdd.12516

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      A series of pyrazolobenzothiazines has been identified as novel p38α MAPK inhibitors. Hit compound 6 turned out to be an effective inhibitor with a reasonable kinase selectivity profile. The obtained results strongly indicate the pyrazolobenzothiazine core as a new p38α inhibitor chemotype worthy of hit-to-lead optimization work.

  14. Research Letters

    1. Design and Biological Evaluation of Furan/Pyrrole/Thiophene-2-carboxamide Derivatives as Efficient DNA GyraseB Inhibitors of Staphylococcus aureus

      Renuka Janupally, Bhramam Medepi, Parthiban Brindha Devi, Priyanka Suryadevara, Variam Ullas Jeankumar, Pushkar Kulkarni, Perumal Yogeeswari and Dharmarajan Sriram

      Article first published online: 19 FEB 2015 | DOI: 10.1111/cbdd.12529

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      Identified a series of furan/pyrrole/thiophene-2-carboxamide derivatives targeting Staphylococcus aureusDNA GyrB domain at a lower micromolar concentration with a better in vitroMIC, least cytotoxicity and no human ether-a-go-go-related gene cardiotoxicity.

  15. Research Articles

    1. Lentivirus-Mediated Silencing of Myosin VI Inhibits Proliferation and Cell Cycle Progression in Human Lung Cancer Cells

      Hui Yu, Zhenghong Zhu, Jianhua Chang, Jialei Wang and Xiaoyong Shen

      Article first published online: 19 FEB 2015 | DOI: 10.1111/cbdd.12528

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      In the present study, we found that MYO6 is over-expressed in lung cancer tissues and associated with lung cancer progression, particularly lymph node metastasis. Lentivirus-mediated silencing of MYO6 significantly decreased the proliferation of lung cancer cells via the inhibition of ERK1/2 activation. Moreover, the cell cycle was stuck at the G0/G1 phase, especially at the sub-G1 phase, which represents apoptotic cells. These results suggest that MYO6 is crucial in maintaining cell cycle and cell growth of lung cancer cells.

  16. Reviews

    1. Triazole: A Promising Antitubercular Agent

      Rangappa S. Keri, Siddappa A. Patil, Srinivasa Budagumpi and Bhari Mallanna Nagaraja

      Article first published online: 19 FEB 2015 | DOI: 10.1111/cbdd.12527

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      Tuberculosis is a contagious disease with comparatively high mortality worldwide. The statistics shows that around three million people throughout the world die annually from tuberculosis and there are around eight million new cases each year, out of which developing countries showed major share. Triazole core is considered as a privileged structure in medicinal chemistry, are widely used as ‘parental’ compounds to synthesize molecules with medical benefits, especially with infection related activities. In the present review, we have collated published reports on this versatile core to provide an insight so that its complete therapeutic potential can be utilized for the treatment of tuberculosis. It is hoped that, this review will be helpful for new thoughts in the quest for rational designs of more active and less toxic triazole-based anti-tuberculosis drugs.

  17. Research Articles

    1. Synthesis and Biological Evaluation of a Series of 2-((1-substituted-1H-1,2,3-triazol-4-yl)methylthio)-6-(naphthalen-1-ylmethyl)pyrimidin-4(3H)-one As Potential HIV-1 Inhibitors

      Zengjun Fang, Dongwei Kang, Lingzi Zhang, Boshi Huang, Huiqing Liu, Christophe Pannecouque, Erik De Clercq, Peng Zhan and Xinyong Liu

      Article first published online: 19 FEB 2015 | DOI: 10.1111/cbdd.12524

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      The 1,2,3-triazole containing S-DABO derivative B5b7 displayed similar HIV-1 inhibitory potency (EC50 = 3.22 μm) compared with 3TC (EC50 = 2.24 μm).

    2. Synthesis and Biological Evaluation of New Eugenol Mannich Bases as Promising Antifungal Agents

      Pedro Henrique O. Abrão, Rafael B. Pizi, Thiago B. de Souza, Naiara C. Silva, Antonio M. Fregnan, Fernanda N. Silva, Luiz Felipe L. Coelho, Luiz Cosme C. Malaquias, Amanda Latercia T. Dias, Danielle F. Dias, Marcia P. Veloso and Diogo T. Carvalho

      Article first published online: 19 FEB 2015 | DOI: 10.1111/cbdd.12504

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      A series of new eugenol derivatives was synthesized and evaluated for its anticandidal activities. The morpholinyl Mannich base 7 (4-allyl-2-methoxy-6-(morpholin-4-ylmethyl) phenyl benzoate) showed high antifungal activity (IC50 0.63 μm) and an expressive selectivity index (600.0) against Candida albicans and Candida krusei.

    3. PAD2 Activity Monitored via a Fluorescent Substrate Analog

      Mary J. Sabulski, Yanming Wang and Marcos M. Pires

      Article first published online: 16 FEB 2015 | DOI: 10.1111/cbdd.12526

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      We describe a facile fluorescence-based assay to detect PAD2 activity. The assay links a profluorescent substrate to PAD2-mediated citrullination and responds to the presence of known inhibitors.

  18. Research Letters

    1. Design, Synthesis, and Biological Evaluation of γ-Aminopropyl Silatrane–Acyclovir Hybrids with Immunomodulatory Effects

      Faqing Ye, Xiaoqin Song, Jianmin Liu, Xuemei Xu, Yuewu Wang, Lichuan Hu, Yi Wang, Guang Liang, Ping Guo and Zixin Xie

      Article first published online: 16 FEB 2015 | DOI: 10.1111/cbdd.12519

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      Acyclovir-containing γ-aminopropyl silatrane derivatives could potentially stimulate immune response and have antiviral activity.

  19. Research Articles

    1. Synthesis and Biological Evaluation of Strictosamide Derivatives with Improved Antiviral and Antiproliferative Activities

      Zan Li, Zhaoliang Li, Yunwei Lin, Zhaoqing Meng, Gang Ding, Liang Cao, Na Li, Wenjun Liu, Wei Xiao, Xiaoming Wu and Jinyi Xu

      Article first published online: 12 FEB 2015 | DOI: 10.1111/cbdd.12515

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      A series of strictosamide derivatives was designed and synthesized. Compounds Ib and If possessed antiviral activities against influenza A virus (A/Jinan/15/90) with IC50 values of 4.12 and 12.35 μg/mL, respectively. Compound Ie possessed antiviral activity against respiratory syncytial virus (RSV) with an IC50 value of 9.58 μg/mL. Both compounds IIc and IId had moderate antiproliferative effects against five human cancer cell lines.

    2. Novel Potent and Selective Acetylcholinesterase Inhibitors as Potential Drugs for the Treatment of Alzheimer's Disease: Synthesis, Pharmacological Evaluation, and Molecular Modeling of Amino-Alkyl-Substituted Fluoro-Chalcones Derivatives

      Hao-ran Liu, Chao Zhou, Hao-qun Fan, Jing-jing Tang, Lin-bo Liu, Xiao-hui Gao, Qiu-an Wang and Wu-kun Liu

      Article first published online: 12 FEB 2015 | DOI: 10.1111/cbdd.12514

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      A new series of fluoro chalcones substituted amino alkyl derivatives (3a˜3l) were designed, synthesized, characterized and evaluated for the inhibition activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). The most promising compound 3l had potent inhibitory activity (IC50 = 0.21 ± 0.03 μmol/L) and high selectivity for AChE over BuChE (ratio = 65).The molecular modeling study further indicated that it can bind with both the (CAS) and (PAS) of AChE.

  20. Research Letters

    1. Antiproliferative Activity of Polyether Antibiotic – Cinchona Alkaloid Conjugates Obtained via Click Chemistry

      Iwona Skiera, Michał Antoszczak, Justyna Trynda, Joanna Wietrzyk, Przemysław Boratyński, Karol Kacprzak and Adam Huczyński

      Article first published online: 10 FEB 2015 | DOI: 10.1111/cbdd.12523

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      Cu(I) catalyzed Huisgen 1,3-dipolar cyclo-addition (click chemistry) was used for the first time for the conjugation of natural ionophores – salinomycin and monensin with Cinchona alkaloids. Four of the compounds exhibited high anti-proliferative activity (IC50 below 3.00 μm) in vitro.

  21. Research Articles

    1. N-(2,4)-dinitrophenyl-L-arginine Interacts with EphB4 and Functions as an EphB4 Kinase Modulator

      Rhiannon L. Kamstra, Andrew Freywald and Wely B. Floriano

      Article first published online: 6 FEB 2015 | DOI: 10.1111/cbdd.12510

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      The EphB4 receptor tyrosine kinase is expressed in many types of cancer and often exhibits anti-malignant activity. Modulators of its activity are good candidates for cancer treatment. Through virtual screening, we identified and experimentally confirmed DNP-L-Arg as an EphB4 modulator, with potential activating effect.

    2. Virulence-targeted Antibacterials: Concept, Promise, and Susceptibility to Resistance Mechanisms

      Ségolène Ruer, Nikos Pinotsis, David Steadman, Gabriel Waksman and Han Remaut

      Article first published online: 6 FEB 2015 | DOI: 10.1111/cbdd.12517

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      In this review we discuss the ideas behind antivirulence therapies, the progress in the field, and more particular the anticipated susceptibility of antivirulence therapies to drug resistance mechanisms. For this analysis, we first review mechanisms of antibacterial resistance known from classical, on-the-market antibacterials, and than discuss their relevance with respect to two broad groups of antivirulence therapeutics: quorum sensing inhibitors and bacterial adherence inhibitors in Gram-negative pathogens.

    3. Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method

      Son Tung Ngo, Binh Khanh Mai, Dinh Minh Hiep and Mai Suan Li

      Article first published online: 6 FEB 2015 | DOI: 10.1111/cbdd.12518

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      The binding mechanism of AC1NX476 to HIV-1 protease by the docking and molecular dynamics simulations. The binding free energy was calculated using the double-annihilation binding-free energy method. The mutations were found to reduce the receptor-ligand interaction by widening the binding pocket and the binding propensity is mainly driven by the van der Waals interaction.

    4. Antimicrobial Peptides Derived from Fusion Peptides of Influenza A Viruses, a Promising Approach to Designing Potent Antimicrobial Agents

      Jingyu Wang, Wenjing Zhong, Dongguo Lin, Fan Xia, Wenjiao Wu, Heyuan Zhang, Lin Lv, Shuwen Liu and Jian He

      Article first published online: 6 FEB 2015 | DOI: 10.1111/cbdd.12511

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      A strategy for designing new antimicrobial peptides was proposed by replacing the negatively or neutrally charged residues of fusion peptides from influenza A viruses with positively charged lysins. These peptides exhibited broad and potent antibacterial activities, while their toxicities toward mammalian cells were low. In addition, the mode of action and the secondary structure of these peptides were also discussed.

    5. Synthesis and Preliminary Antiviral Activities of Piperidine-substituted Purines against HIV and Influenza A/H1N1 Infections

      Dongwei Kang, Zengjun Fang, Boshi Huang, Lingzi Zhang, Huiqing Liu, Christophe Pannecouque, Lieve Naesens, Erik De Clercq, Peng Zhan and Xinyong Liu

      Article first published online: 6 FEB 2015 | DOI: 10.1111/cbdd.12520

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      Structure–activity relationship of N2-(1-arylpiperidin-4-yl)-N6-(2,4,6-trimethylphenyl)-9H-purine-2,6-diamine and its antiviral activity against HIV and influenza A/H1N1 infections.

    6. Structure-guided Discovery of a Novel Non-peptide Inhibitor of Dengue Virus NS2B–NS3 Protease

      Linfeng Li, Chandrakala Basavannacharya, Kitti Wing Ki Chan, Luqing Shang, Subhash G. Vasudevan and Zheng Yin

      Article first published online: 4 FEB 2015 | DOI: 10.1111/cbdd.12500

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      Based on structural information of DENV NS2B–NS3 protease and previously reported lead compounds, we carried out a hierarchical virtual screening and biological activity measurement. Finally, we obtained several novel compounds that inhibited the protease, and one hit further demonstrated antiviral activity in cell-based assay with the EC50 of 5 μm.

    7. Synthesis and Evaluation of Millepachine Amino Acid Prodrugs With Enhanced Solubility as Antitumor Agents

      Yuzhe Wu, Dong Cao, Fang Wang, Liang Ma, Ge Gao and Lijuan Chen

      Article first published online: 4 FEB 2015 | DOI: 10.1111/cbdd.12507

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      The glycine derivative compound 7a overcame the shortcoming of poor aqueous solubility of compound 6 and exhibited remarkable in vitro and in vivo activity.

    8. Quantitative Relationships Between the Cytotoxicity of Flavonoids on the Human Breast Cancer Stem-Like Cells MCF7-SC and Their Structural Properties

      Hyeryoung Jung, Soon Young Shin, Yearam Jung, Thao Anh Tran, Hye Ok Lee, Kang-Yeoun Jung, Dongsoo Koh, Somi Kim Cho and Yoongho Lim

      Article first published online: 31 JAN 2015 | DOI: 10.1111/cbdd.12512

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      Chemotherapeutic agents targeting breast cancer stem cells are of interest as a potential treatment. The objective of this study was to measure cytotoxic effects of flavonoids on the human breast cancer stem-like cell line. We determined quantitative structure–activity relationships using both comparative molecular field analysis and comparative molecular similarity analysis. Further biological experiments including Western blot analysis, flow cytometry, and immunofluorescence microscopy were also conducted on the most cytotoxic 8-chloroflavanone.

    9. Labeling of Cellular DNA with a Cyclosal Phosphotriester Pronucleotide Analog of 5-ethynyl-2′-deoxyuridine

      Ngoc Huynh, Charlotte Dickson, Dusan Zencak, David H. Hilko, Alan Mackay-Sim and Sally-Ann Poulsen

      Article first published online: 31 JAN 2015 | DOI: 10.1111/cbdd.12506

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      DNA synthesis is a fundamental biological process central to all proliferating cells and the design of small molecule probes that allow detection of this DNA is important for many applications. In this study, we demonstrate that a cyclosal phosphotriester pronucleotide analog of thymidine is suitable for metabolic incorporation into DNA of proliferating cells and subsequent labeling by click chemistry.

  22. Research Letters

    1. The Synthesis and Evaluation of C7-Substituted α-Tetralone Derivatives as Inhibitors of Monoamine Oxidase

      Lesetja J. Legoabe, Anél Petzer and Jacobus P. Petzer

      Article first published online: 31 JAN 2015 | DOI: 10.1111/cbdd.12508

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      C7-Substituted α-tetralones act as high potency reversible inhibitors of human MAO-A and MAO-B. This class of compounds represent promising leads for the development of therapies for Parkinson's disease and depression.

  23. Research Articles

    1. A Novel Protocol to Differentiate Induced Pluripotent Stem Cells by Neuronal microRNAs to Provide a Suitable Cellular Model

      Mehrak Zare, Masoud Soleimani, Abolfazl Akbarzadeh, Behnaz Bakhshandeh, Seyed Hamid Aghaee-Bakhtiari and Nosratollah Zarghami

      Article first published online: 29 JAN 2015 | DOI: 10.1111/cbdd.12485

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      By lentiviral transduction of miR-124 and miR-128 sequentially to iPS cells in the absence of any extrinsic factor, we differentiated them to cells representing transcriptional and translational characteristics of neural cells.

    2. Oral Delivery of Bovine Lactoferrin Using Pectin- and Chitosan-Modified Liposomes and Solid Lipid Particles: Improvement of Stability of Lactoferrin

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

      Article first published online: 29 JAN 2015 | DOI: 10.1111/cbdd.12509

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      Liposome or SLP encapsulation may be harnessed to delay bLf digestion to some extent under SIF condition, raising the possibility of intact bLf delivery. However, considering a compromise between essential long term storage stability and destabilization necessary for drug release in a biological environment, solid lipid particles were desirable to modulate bLf stability and offer a great platform to deliver intact bLf to the human gut.

    3. Binding and Anticancer Properties of Plumbagin with Human Serum Albumin

      Yi Gou, Yao Zhang, Jinxu Qi, Linlin Kong, Zuping Zhou, Shichu Liang, Feng Yang and Hong Liang

      Article first published online: 23 JAN 2015 | DOI: 10.1111/cbdd.12501

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      Anticancer activities of plumbagin are enhanced by binding to IIA subdomain of human serum albumin. The studies may guide the rational design and development of plumbagin – based drugs and a drug-human serum albumin delivery system.

    4. Drug Resistance Reversal Potential of Ursolic Acid Derivatives against Nalidixic Acid- and Multidrug-resistant Escherichia coli

      Gaurav Raj Dwivedi, Anupam Maurya, Dharmendra Kumar Yadav, Feroz Khan, Mahendra P. Darokar and Santosh Kumar Srivastava

      Article first published online: 20 JAN 2015 | DOI: 10.1111/cbdd.12491

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      Drug resistance reversal potential and mechanism of natural compound ursolic acid and its derivative UA-4 were deduced through inhibition of ATP-dependent efflux pumps. Inhibition of efflux pumps is useful in (i) lowering the dose of antibiotics; (ii) reducing the drug resistance development frequency; and (iii) increasing the efficacy of antibiotics against multidrug-resistant Escherichia coli strains.

    5. Novel Glycoconjugate of 8-Fluoro Norfloxacin Derivatives as Gentamicin-resistant Staphylococcus aureus Inhibitors: Synthesis and Molecular Modelling Studies

      Chandra S. Azad, Shome S. Bhunia, Atul Krishna, Praveen K. Shukla and Anil K. Saxena

      Article first published online: 20 JAN 2015 | DOI: 10.1111/cbdd.12503

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      In order to combat gentamicin resistance caused by reduced cell wall permeability, the glycoconjugates of norfloxacin have been synthesized that displayed excellent antibacterial activity as compared to gentamicin.

    6. Synthesis and Antibacterial Activity of Alkylated Diamines and Amphiphilic Amides of Quinic Acid Derivatives

      Celso O. Rezende Jr, Larissa A. Oliveira, Bruno A. Oliveira, Camila G. Almeida, Bianca S. Ferreira, Mireille Le Hyaric, Guilherme S. L. Carvalho, Maria Cristina S. Lourenço, Michel Batista, Fabricio K. Marchini, Vânia L. Silva, Claudio G. Diniz and Mauro V. Almeida

      Article first published online: 20 JAN 2015 | DOI: 10.1111/cbdd.12498

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      Synthesis of amphiphilic amides of quinic acid derivatives. Evaluation of antibacterial properties against Staphylococcus aureus, Staphylococcus epidermidis, Pseudomonas aeruginosa and Mycobacterium tuberculosis. Structure activity relationship of the synthesized compounds.

    7. Synthesis and Structure–Activity Relationships of Triazaspirodecanone Derivatives as Nociceptin/Orphanin FQ Receptor Ligands

      Sandra Corrado, Umberto M. Battisti, Claudia Sorbi, Annalisa Tait, Davide Malfacini, Valeria Camarda, Girolamo Calò and Livio Brasili

      Article first published online: 20 JAN 2015 | DOI: 10.1111/cbdd.12505

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      Substitution of the 1,4-benzodioxane moiety of spiroxatrine with a 4-hydroxy-chromane portion gives compound cis-4, a good candidate to generate a new class of NOP agonists.

    8. Synthesis, Docking, In Vitro and In Vivo Antimalarial Activity of Hybrid 4-aminoquinoline–1,3,5-triazine Derivatives Against Wild and Mutant Malaria Parasites

      Hans Raj Bhat, Udaya Pratap Singh, Prashant Gahtori, Surajit Kumar Ghosh, Kabita Gogoi, Anil Prakash and Ramendra K. Singh

      Article first published online: 16 JAN 2015 | DOI: 10.1111/cbdd.12490

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      A series of hybrid 4-aminoquinoline was synthesized and evaluated for antimalarial activity against chloroquine-sensitive (3D-7) and chloroquine-resistant (RKL-2) strains of P. falciparum.

    9. A Conformational Analysis Study on the Melanocortin 4 Receptor Using Multiple Molecular Dynamics Simulations

      Mohsen Shahlaei and Atefeh Mousavi

      Article first published online: 16 JAN 2015 | DOI: 10.1111/cbdd.12495

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      A computational work was presented to study the structure of Melanocortin 4 receptor integrating molecular docking and multiple molecular dynamics simulations to opportunely validate the initial 3D model obtained from homology modeling.

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