Chemical Biology & Drug Design

Cover image for Vol. 90 Issue 6

Accepted Articles (Accepted, unedited articles published online and citable. The final edited and typeset version of record will appear in future.)

Edited By: David Selwood

Impact Factor: 2.396

ISI Journal Citation Reports © Ranking: 2016: 32/60 (Chemistry Medicinal); 174/290 (Biochemistry & Molecular Biology)

Online ISSN: 1747-0285

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  1. 1 - 23
  1. Research Articles

    1. Predictive QSAR modeling study on berberine derivatives with hypolipidemic activity

      Pan Yu, Dongdong Li, Junjun Ni, Linguo Zhao, Gang Ding, Zhenzhong Wang and Wei Xiao

      Accepted manuscript online: 16 NOV 2017 02:05AM EST | DOI: 10.1111/cbdd.13150

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      59 berberine (BBR) derivatives with hypolipidemic activity were split into three training and test sets. Four ligand efficiency indices (BEI, LLE, SEI, and LELP) instead of the negative logarithm of ten of half maximal inhibitory concentration (pIC50) as the activity could be used for the development of BBR quantitative structure-activity relationship (QSAR) models. The predictive potency of most built models were robust.

    2. Synthesis, molecular modeling and biological evaluation of 4-[5-aryl-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl] benzenesulfonamides towards acetylcholinesterase, carbonic anhydrase I and II enzymes

      Cem Yamali, Halise Inci Gul, Abdulilah Ece, Parham Taslimi and Ilhami Gulcin

      Accepted manuscript online: 16 NOV 2017 02:00AM EST | DOI: 10.1111/cbdd.13149

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      4-[5-Aryl-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl] benzenesulfonamides TP1-10 were synthesized and biological activities were evaluated on AChE, hCA I and hCA II enzymes. The compounds had demonstrated their inhibitory activities at nanomolar concentrations on AChE, hCA I and hCA II enzymes. The experimrntal and computational findings obtained in the present study might be useful in the design of novel inhibitors against hCA I, hCA II and AChE.

    3. A Theoretical Insight into Selectivity of Inhibitors toward two Domains of Bromodomain-Containing Protein 4 Using Molecular Dynamics Simulations

      Jing Su, Xinguo Liu, Shaolong Zhang, Fangfang Yan, Qinggang Zhang and Jianzhong Chen

      Accepted manuscript online: 15 NOV 2017 01:50AM EST | DOI: 10.1111/cbdd.13148

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      According to the cross-correlation analysis and PC analysis, the inhibitor bindings generate different influence on motions of the BC-loop in the two domains BD1 and BD2 of BRD4. Alanine mutation calculations and the calculated inhibitor-residue interaction spectrum prove that the current five inhibitors have obvious binding selectivity toward BD1 and BD2.

    4. Allosteric Mechanism of Quinoline Inhibitors for HIV RT-associated RNase with MD simulation and Dynamics Fluctuation Network

      Yi Cai, Hao Liu and Haifeng Chen

      Accepted manuscript online: 15 NOV 2017 01:45AM EST | DOI: 10.1111/cbdd.13146

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      Dynamic correlation networks for bound RTNR suggest that allosteric information freely transferred within the network.

    5. In silico ligand-based modeling of hBACE-1 inhibitors

      Govindan Subramanian and Gennady Poda

      Accepted manuscript online: 15 NOV 2017 01:45AM EST | DOI: 10.1111/cbdd.13147

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      Multiple ligand based QSAR approaches with increasing modeling sophistication and descriptor information content were used to develop qualitative classification and quantitative regression models using experimental IC50′s reported for hBACE-1 small molecule inhibitors. The statistical modeling outcome and analysis provides a framework for extending this workflow for other therapeutic targets as well as avenues to further the lead identification and lead optimization of small molecule hBACE-1 inhibitors

    6. Photodynamic Therapy and Nuclear Imaging Activities of Zinc Phthalocyanine Integrated TiO2 Nanoparticles in Breast and Cervical Tumors

      Fatma Yurt, Kasim Ocakoglu, Mine Ince, Suleyman Gokhan Colak, Ozge Er, Hale Melis Soylu, Cumhur Gunduz, Cıgır Biray Avci and Cansu Caliskan Kurt

      Accepted manuscript online: 14 NOV 2017 11:27AM EST | DOI: 10.1111/cbdd.13144

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      New phthalocyanine and TiO2 integrated phthalocyanine were synthesized and their nuclear imaging and PDT potentials were evaluated in tumor cell lines.

    7. Peptides Derived from Histidine and Methionine Rich Regions of Copper transporter 1 Exhibit Anti-angiogenic Property by Chelating Extracellular Cu

      Iyer Gomathy Narayanan and K N Sulochana

      Accepted manuscript online: 14 NOV 2017 03:50AM EST | DOI: 10.1111/cbdd.13145

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      Schematic representation of the design of CTR1 derived peptides and their role in  copper mediated angiogenesis.

  2. Reviews Articles

    1. Naphthoquinones: a continuing source for discovery of therapeutic antineoplastic agents

      Han-Yue Qiu, Peng-Fei Wang, Hong-Yan Lin, Cheng-Yi Tang, Hai-Liang Zhu and Yong-Hua Yang

      Accepted manuscript online: 11 NOV 2017 10:15AM EST | DOI: 10.1111/cbdd.13141

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      The explored biological mechanisms of naphthoquinones in cellular and the application perspective of promising naphthoquinones in cancer therapies were reviewed.

  3. Research Articles

    1. Synthetic piperine amide analogues with antimycobacterial activity

      Irena Philipova, Violeta Valcheva, Rositsa Mihaylova, Mina Mateeva, Irini Doytchinova and Georgi Stavrakov

      Accepted manuscript online: 11 NOV 2017 10:15AM EST | DOI: 10.1111/cbdd.13140

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      A series of Piperine amide analogues are synthesized by replacing piperidine moiety with different types of cyclic amines, including cyclohexyl, bicyclo[2.2.1]heptyl, adamantyl and monoterpene derived fragments. The hybrid analogues with 1-adamantyl and the monoterpene fragments displayed nanomolar antimycobacterial activity with low cytotoxicity against human cells. A QSAR study pointed out the presence of quaternary carbon atom as main structural requirement for the activity. The most promising compound is the (+)-isopinocampheylamine derived amide, with selectivity index of 1387.8.

    2. Comparative Evaluation of 68Ga-labeled NODAGA, DOTAGA and HBED-CC conjugated cNGR Peptide Chelates as Tumor Targeted Molecular Imaging Probes

      Drishty Satpati, Rohit Sharma, Haladhar Dev Sarma and Ashutosh Dash

      Accepted manuscript online: 11 NOV 2017 10:10AM EST | DOI: 10.1111/cbdd.13143

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      The goal of this study was to determine the influence of three different chelators, DOTAGA, NODAGA and HBED-CC on pharmacokinetics and biodistribution pattern of 68Ga-labeled NGR peptides targeting CD13 receptors.

    3. A Structure-based Strategy toward the Development of Novel Candidates for Antimycobacterial Activity: Synthesis, Biological evaluation and Docking study

      Linhu Li, Yuanyuan Jin, Bin Wang, Zhaoyong Yang, Mingliang Liu, Huiyuan Guo, Jun Zhang and Yu Lu

      Accepted manuscript online: 11 NOV 2017 10:10AM EST | DOI: 10.1111/cbdd.13142

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      In the current study, a series of isoniazid/ethambutol/pyrazinamide -quinoline conjugates based on the structures of Bedaquiline were designed and synthesized. Biological evaluation indicated that some of isoniazid/ethambutol-quinoline conjugates have useful activity against MTB H37Rv (MIC: 2.0-8.0μg/mL).

    4. Discovery of a novel class of pyridine derivatives that selectively inhibits mutant Isocitrate dehydrogenase 2

      Fangying Wang, Zhuolin Li, Tao Zhang, Guoyi Yan, Mingxing Hu, Lifeng Zhao, Yinglan Zhao and Yuanwei Chen

      Accepted manuscript online: 9 NOV 2017 10:50AM EST | DOI: 10.1111/cbdd.13139

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      Thirty-six 2,4,6-trisubsitituted pyridine derivatives have been prepared and evaluated in vitro. Among these compounds, 14n exhibited excellent inhibition activity with the IC50 of 54.6 nM, which is approximately 1-fold improvement compared to drug candidate AG-221 (Enasidenib) that is in Phase III trial.

    5. Design, synthesis, biological evaluation and docking study of 4-isochromanone hybrids bearing N-benzyl pyridinium moiety as dual binding site acetylcholinesterase inhibitors (partII)

      Jia Wang, Chaolei Wang, Zheng Wu, Xinnan Li, Shengtao Xu, Jie Liu, Qinying Lan, Zheying Zhu and Jinyi Xu

      Accepted manuscript online: 7 NOV 2017 12:30PM EST | DOI: 10.1111/cbdd.13136

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      Twenty-two 4-isochromanone hybrids bearing N-benzyl pyridinium moiety as dual binding site acetylcholinesterase inhibitors were designed and synthesized, their biological activities were evaluated and molecular docking study was carried out.

    6. Derivatizations of Sgc8-c aptamer to prepare metallic radiopharmaceuticals as imaging diagnostic agents: Syntheses, isolations and physicochemical characterizations

      Estefanía Sicco, Jessica Báez, Jimena Margenat, Fernanda García, Manuel Ibarra, Pablo Cabral, María Moreno, Hugo Cerecetto and Victoria Calzada

      Accepted manuscript online: 27 OCT 2017 07:05PM EST | DOI: 10.1111/cbdd.13135

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      Post-SELEX modification on Sgc8-c aptamer, in order to prepare conjugate for furthrer transformations to radiopharmaceuticals, are described

      Derivatizations of Sgc8-c aptamer to prepare metallic radiopharmaceuticals as imaging diagnostic agents: Syntheses, isolations and physicochemical characterizations

      Estefanía Sicco, Jessica Báez, Jimena Margenat, Fernanda García, Manuel ibarra, Pablo Cabral, María Moreno, Hugo Cerecetto* and Victoria Calzada*

    7. Identification of chlamydial T3SS inhibitors through virtual screening against T3SS ATPase

      A. V Grishin, S. I Luyksaar, L. N Kapotina, D. D Kirsanov, E. S Zayakin, A. S Karyagina and N A Zigangirova

      Accepted manuscript online: 25 OCT 2017 03:30AM EST | DOI: 10.1111/cbdd.13130

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      Virtual screening was performed against a homology model of Chlamydia trachomatis type III secretion system (T3SS) ATPase. As a result, a series of N-arylbenzylamines was identified as compounds that were able to inhibit effector protein export by C. trachomatis T3SS and suppress chlamydial development inside eukaryotic cells.

    8. You have full text access to this OnlineOpen article
      Exhaustive Sampling of the Fragment Space Associated to a Molecule Leading to the Generation of Conserved Fragments

      Kathrin Heikamp, Fabio Zuccotto, Michael Kiczun, Peter Ray and Ian H. Gilbert

      Accepted manuscript online: 24 OCT 2017 03:45AM EST | DOI: 10.1111/cbdd.13129

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      We report the modificartion of the programme molBLOCKS to allow exhaustive fragmentation of molecules to generate all possible molecular fragments, including larger fragments and to cope with fragmentation occurring through key pharmacophoric groups. The programme was used to fragment a set of drug compounds, leading to an increased number of unique fragments per molecule, compared to standard algorithms.

    9. Design, synthesis of 9H-fluorenone based 1,2,3-triazole analogues as Mycobacterium tuberculosis InhA inhibitors

      Suresh Amaroju, Singireddi Srinivasarao, Agnieszka Napiórkowska, Ewa Augustynowicz-Kopeć, Mallika Alvala, Christian Lherbet and Kondapalli Venkata Gowri Chandra Sekhar

      Accepted manuscript online: 24 OCT 2017 03:20AM EST | DOI: 10.1111/cbdd.13127

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      Fifty novel compounds are synthesized and evaluated for their MTB activity and MTB InhA inhibition study. in vitro cytotoxicity studies of the most active compounds was analysed.10p emerged as most active compound inhibition 73% at 50 µM against MTB InhA and inhibited MTB with MIC 52.35 µM.

    10. Anticancer activity of VmCT1 analogs against MCF-7 cells

      Cibele Nicolaski Pedron, Gislaine Patricia Andrade, Roseli Hiromi Sato, Marcelo Der Torossian Torres, Giselle Cerchiaro, Anderson Orzari Ribeiro and Vani Xavier Oliveira Junior

      Accepted manuscript online: 17 OCT 2017 08:34AM EST | DOI: 10.1111/cbdd.13123

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      VmCT1 and analogs with antimicrobial activity were tested in order to verify the anticancer activity against MCF-7 mammary cancer cells of this family of peptides. The results indicated that some analogs presented moderated helical tendency (0.23 to 0.61) and tendency of anticancer activity at 25 µmol L-1, and that single substitutions on VmCT1 led to different physicochemical features and could assist on the understanding of anticancer activity of this peptide family.

    11. Design of Potent B-RafV600E Inhibitors by MCSS Strategy

      Ze-Feng Wang, Peng-Fei Wang, Jun-Ting Ma, Ying-Zi Chai, Hui-Min Hu, Wen-Long Gao, Zhong-Chang Wang, Bao-Zhong Wang and Hai-Liang Zhu

      Accepted manuscript online: 17 OCT 2017 08:26AM EST | DOI: 10.1111/cbdd.13121

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      The study shows that our design method and design intent are valid, and we can use the MCSS simulation to carry out the FBDD strategy to design a new inhibitor in other drug design campaigns.

    12. Design and fabrication of dual-targeted delivery system based on gemcitabine conjugated human serum albumin nanoparticles

      Parisa Norouzi, Mohsen amini, Fatemeh Mottaghitalab, Farnaz Sadat Mirzazadeh Tekie, Rassoul Dinarvand, Zahra Hadavand Mirzaie and Fatemeh Atyabi

      Accepted manuscript online: 22 JUN 2017 10:25AM EST | DOI: 10.1111/cbdd.13044

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      In the present study, we prepared folate targeted Gem-HSA nanoparticles. Dithiodipropionic anhydride disulfide linker was used to conjugate Gem with HSA. Nanoparticles had spherical shape and negative charge. Release rate of Gem from nanoparticles was accelerated under reductive and acidic pH. Folate targeting of nanoparticles improved the cytotoxicity, cellular uptake and apoptosis induction of nanoparticles. The dual- targeted nanoparticles enhanced the stability and efficacy of Gem by intracellular release and selective delivery to cancer cells.

    13. Synthesis and Biological Evaluation of Novel Substituted 4-Anilinoquinazolines as Antitumor Agents

      Dong Cao, Xiaoyan Wang, Lei Lei, Liang Ma, Zhuang Yang, Fang Wang and Lijuan Chen

      Accepted manuscript online: 21 DEC 2015 11:06PM EST | DOI: 10.1111/cbdd.12706

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      Eleven novel 4-anilinoquinazoline derivatives were synthesized and evaluated for their antiproliferative activities in vitro and anti-tumor effects in vivo.

    14. Synthesis and biological evaluation of tricyclic guanidine analogues of batzelladine K for antimalarial, antileishmanial, antibacterial, antifungal and anti-HIV activities

      Nafees Ahmed, Keyur G. Brahmbhatt, Shabana I. Khan, Melissa Jacob, Babu L. Tekwani, Sudeep Sabde, Debashis Mitra, Inder Pal Singh, Ikhlas A. Khan and Kamlesh K. Bhutani

      Accepted manuscript online: 15 JUN 2012 11:37AM EST | DOI: 10.1111/j.1747-0285.2012.01427.x

  4. Research Letters

    1. Virtual and In vitro bioassay screening of phytochemical inhibitors from flavonoids and isoflavones against Xanthine oxidase and Cyclooxygenase-2 for gout treatment

      Yadi Li, Christopher M. Frenz, Zhiwen Li, Mianhua Chen, Yurong Wang, Fengjuan Li, Cheng Luo, Jian Sun, Lars bohlin, Zhenjing Li, Hua Yang and Changlu Wang

      Accepted manuscript online: 3 OCT 2011 03:42PM EST | DOI: 10.1111/j.1747-0285.2011.01248.x

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