Chemical Biology & Drug Design

Cover image for Vol. 89 Issue 5

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

Edited By: David Selwood

Impact Factor: 2.802

ISI Journal Citation Reports © Ranking: 2015: 26/59 (Chemistry Medicinal); 138/289 (Biochemistry & Molecular Biology)

Online ISSN: 1747-0285


  1. 1 - 66

    1. Modified benzoxazolone derivative as 18-kDa TSPO ligand

      Neelam Kumari, Nidhi Chadha, Pooja Srivastava, Lokesh Chandra Mishra, Sunita Bhagat, Anil K. Mishra and Anjani K. Tiwari

      Version of Record online: 19 APR 2017 | DOI: 10.1111/cbdd.12971

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      A new congener of acetamidobenzoxazolone called as NBMP or 2-[5 (naphthyl)amino-2-oxobenzo-2-oxo-1,3-benzoxazol-3(2H)-yl]-N-methyl-N-penylacetamide has shown 10.8 ± 1.2 nm binding affinity towards TSPO under in vitro conditions.

    2. Design, synthesis, biological evaluation, and molecular docking of novel flavones as H3R inhibitors

      Gang Wen, Qian Liu, Huabin Hu, Dongmei Wang and Song Wu

      Version of Record online: 17 APR 2017 | DOI: 10.1111/cbdd.12981

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      A series of novel flavone derivatives were designed, synthesized, and evaluated for their H3R inhibitory activity. To elucidate the interactions between compounds and H3R, we built a homology model of H3R and performed molecular docking studies.

    3. Synthesis, in vitro evaluation, and 68Ga-radiolabeling of CDP1 toward PET/CT imaging of bacterial infection

      Jyotibon Dutta, Sooraj Baijnath, Anou M. Somboro, Savania Nagiah, Fernando Albericio, Beatriz G. de la Torre, Biljana Marjanovic-Painter, Jan Rijn Zeevaart, Mike Sathekge, Hendrik G. Kruger, Anil Chuturgoon, Tricia Naicker, Thomas Ebenhan and Thavendran Govender

      Version of Record online: 17 APR 2017 | DOI: 10.1111/cbdd.12980

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      A bifunctional chelator 1,4,7-triazacyclononane,1-glutaric acid-4,7-acetic acid (NODAGA) was utilized to functionalize the antimicrobial peptide, which in turn was capable of chelating gallium. The synthesized natGa-CDP1 showed bacterial selectivity and low affinity toward hepatic cells, which are favorable characteristics for further preclinical application.

    4. Design, synthesis, and in vitro antituberculosis activity of benzo[6,7]cyclohepta[1,2-b]pyridine-1,3,4-oxadiazole derivatives

      Yasodakrishna Sajja, Sowmya Vanguru, Hanmanth Reddy Vulupala, Lingaiah Nagarapu, Yogeswari Perumal, Dharmarajan Sriram and Jagadeesh Babu Nanubolu

      Version of Record online: 17 APR 2017 | DOI: 10.1111/cbdd.12969

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      Benzo[6,7]cyclohepta[1,2-b]pyridine-1,3,4-oxadiazole hybrids (4a–o) were synthesized using di(acetoxy)iodobenzene-mediated oxidative cyclization. All the synthesized compounds 4(a–o) were screened for their in vitro antitubercular activity against M. tuberculosis H37Rv (ATCC 27294) by using agar dilution method. Compounds 4o, 4l, and 4m were found to be more active than standard drug ethambutol and have shown lower cytotoxicity.

    5. Quantitative structure–activity relationship and molecular docking studies on designing inhibitors of the perforin

      Fucheng Song, Lianhua Cui, Jinmei Piao, Hui Liang, Hongzong Si, Yunbo Duan and Honglin Zhai

      Version of Record online: 12 APR 2017 | DOI: 10.1111/cbdd.12975

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      The molecular docking analysis of compound 42a shows a detailed binding mode with three hydrogen bond interactions (red dashes) formed with residues TRP-112 and ASP-132.

    6. New liposomal doxorubicin nanoformulation for osteosarcoma: Drug release kinetic study based on thermo and pH sensitivity

      Fateme Haghiralsadat, Ghasem Amoabediny, Mohammad Hasan Sheikhha, Behrouz Zandieh-doulabi, Samira Naderinezhad, Marco N. Helder and Tymour Forouzanfar

      Version of Record online: 12 APR 2017 | DOI: 10.1111/cbdd.12953

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      In this study, we presented the novel simple targeting for PEGylated liposomal formulation with an appropriate mean size of vesicle, encapsulation efficiency, PDI, zeta potentials in order to osteosarcoma treatment. We also employed novel comprehensive formulation to help researchers.

    7. One-pot cascade synthesis and in vitro evaluation of anti-inflammatory and antidiabetic activities of S-methylphenyl substituted acridine-1,8-diones

      Lavanya Mallu, Dhakshanamurthy Thirumalai and Indira Viswambaran Asharani

      Version of Record online: 12 APR 2017 | DOI: 10.1111/cbdd.12973

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      One-pot cascade reaction of 4-(methylthio)benzaldehyde and dimedone with various amines afforded S-methylphenyl substituted acridine-1,8-diones in ethanol.

    8. Transforming growth factor β-activated kinase 1 inhibitor suppresses the proliferation in triple-negative breast cancer through TGF-β/TGFR pathway

      Liangyu Zhang, Zelong Fu, Xia Li, Haitao Tang, Jiesi Luo, Dehui Zhang, Yongzhi Zhuang, Zhiyang Han and Mingzhu Yin

      Version of Record online: 11 APR 2017 | DOI: 10.1111/cbdd.12965

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      The functional activity of Transforming growth factor β-activated kinase 1 (TAK1) in breast cancer progression increasingly attracts attention as it provides a potential target for antibreast cancer drug development. We reported that the activation of TAK1-p38 MAPK cascade is associated with the formation and cell proliferation of the TNBC. The inhibition of the TAK1 activity could be a specific and promising biomarker and target for anticancer diagnosis or treatment for TNBC.

    9. The NmrA-like family domain containing 1 pseudogene Loc344887 is amplified in gallbladder cancer and promotes epithelial–mesenchymal transition

      Xiao-Cai Wu, Shou-hua Wang, Hong-hui Ou, Bing Zhu, Yong Zhu, Qi Zhang, Yang Yang and Hua Li

      Version of Record online: 11 APR 2017 | DOI: 10.1111/cbdd.12967

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      Loc344887 is significantly upregulated in gallbladder cancer samples. Downregulation of Loc344887 in GBC cells suppressed cell proliferation. Loc344887 promotes epithelial-to-mesenchymal-transition in GBC cells.

    10. MD simulations and multivariate studies for modeling the antileishmanial activity of peptides

      Mirian Elisa Rodrigues Guerra, Valmir Fadel, Vinícius Gonçalves Maltarollo, Gisele Baldissera, Kathia Maria Honorio, José Roberto Ruggiero and Marcia Perez dos Santos Cabrera

      Version of Record online: 8 APR 2017 | DOI: 10.1111/cbdd.12970

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      A quantitative structure–activity relationship model was constructed for predicting the antileishmanial activity of peptides through an innovative theoretical approach. Molecular descriptors were prospected from physicochemical properties and from parameters of the folded peptide chains, calculated after molecular dynamics simulations in a membrane-mimetic environment. They were used as input for the model generation, which predicts that cationic charge, backbone solvation, solvent-accessible surface area, and volume are important for activity.

    11. Synthesis, antimalarial activity in vitro, and docking studies of novel neolignan derivatives

      Glaécia A. N. Pereira, Gisele C. Souza, Lourivaldo S. Santos, Lauro E. S. Barata, Carla C. F. Meneses, Antoniana U. Krettli, Cláudio Tadeu Daniel-Ribeiro and Cláudio Nahum Alves

      Version of Record online: 6 APR 2017 | DOI: 10.1111/cbdd.12968

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      Synthesis and docking studies of new neolignan derivatives with antimalarial activity.

    12. siRNA-loaded liposomes: Inhibition of encystment of Acanthamoeba and toxicity on the eye surface

      Kathrin Faber, Giovanni K. Zorzi, Nathalya T. Brazil, Marilise B. Rott and Helder F. Teixeira

      Version of Record online: 4 APR 2017 | DOI: 10.1111/cbdd.12958

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      Glycogen phosphorylase, a key enzyme for encystment of Acanthamoeba, was silenced. PEGylated cationic liposomes were used as carriers for siRNA delivery. There was a significant reduction in the encystment of AP2 trophozoites.

    13. Novel nucleoside analogues targeting HCV replication through an NS5A-dependent inhibition mechanism

      Nikolaos Lougiakis, Efseveia Frakolaki, Panagiota Karmou, Nicole Pouli, Panagiotis Marakos, Vanesa Madan, Ralf Bartenschlager and Niki Vassilaki

      Version of Record online: 24 MAR 2017 | DOI: 10.1111/cbdd.12966

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      A number of new tricyclic nucleosides were synthesized and their inhibitory potential against HCV was evaluated. The benzylamino derivative 15d reduced HCV replication and possessed selectivity index 4.97 in 1b genotype. Resistance mutation studies were performed, suggesting that this compound could possess a NS5A-dependent mechanism of action, which is unexpected for nucleoside derivatives.

    14. Structure-based derivation of peptide inhibitors to target TGF-β1 receptor for the suppression of hypertrophic scarring fibroblast activation

      Huan Hu, Songlin Yang, Jianghong Zheng and Guangyu Mao

      Version of Record online: 24 MAR 2017 | DOI: 10.1111/cbdd.12954

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      A structure-based approach is described to derive peptide inhibitor from the complex interface of TGF-β1 with TβRII. The peptide is extended and cyclized by introducing a disulfide bond across its terminal residues. Computational analysis and fluorescence-based assay suggest that the cyclization can largely reduce the peptide flexibility and considerably minimize entropy penalty upon the peptide binding to TβRII.

    15. Radiolabeling, quality control, and biological characterization of 177Lu-labeled kanamycin

      Muhammad Usman Akbar, Tanveer Hussain Bokhari, Muhammad Khalid, Muhammad Razeen Ahmad, Samina Roohi, Saira Hina, Sajid Mehmood, Muhammad Sohaib and Tania Jabbar

      Version of Record online: 15 MAR 2017 | DOI: 10.1111/cbdd.12960

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      99mTc-kanamycin, used for bacterial infection imaging, is short-lived and cannot be transported over long distances. To resolve this, kanamycin was labeled with lutetium-177, a long-lived isotope that emits β- and γ-radiation. Radiolabeling of 177Lu-kanamycin was optimized. 177Lu-kanamycin was prepared with a very high yield (~100%) and showed excellent stability in vitro. Biodistribution and scintigraphy studies in mice and rabbit showed rapid clearance from body, suggesting that 177Lu-kanamycin could be used for medical imaging.

    16. Synthesis and characterization of a novel series of 1,4-dihydropyridine analogues for larvicidal activity against Anopheles arabiensis

      Bhaskara D. Dharma Rao, Subhrajyoti Bhandary, Deepak Chopra, Katharigatta N. Venugopala, Raquel M. Gleiser, Kabange Kasumbwe and Bharti Odhav

      Version of Record online: 11 MAR 2017 | DOI: 10.1111/cbdd.12957

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      The title compounds were synthesized by a one-pot multi-component Hantzsch ester synthesis in aqueous medium under catalyst-free conditions. Larvicidal results revealed that the presence of different substituents, namely nitro, chloro, and methoxy groups, influenced the larvicidal activity when compared to the standard compound. A promising larvicidal compound from the series has been characterized using single crystal X-ray diffraction.

    17. Controlled release of an endostatin peptide using chitosan nanoparticles

      Sanaz Ebrahimi Samani, Zahra Seraj, Hossein Naderimanesh, Khosro Khajeh, Ahmad Reza Esmaeili Rastaghi, Taher Droudi, Peirhosein Kolivand, Hadi Kazemi and S. Mohsen Asghari

      Version of Record online: 11 MAR 2017 | DOI: 10.1111/cbdd.12959

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      Application of anticancer peptides is limited by fast elimination from the systemic circulation. In this study, chitosan nanoparticles are used for the controlled release of an engineered antiangiogenic peptide derived from the N-terminal fragment of human endostatin. The nanoparticles were characterized before and after peptide loading by FTIR, zeta sizer and SEM. Our measurements revealed that chitosan nanoparticles are able to adsorb the peptide as ~70% and complete release took place after 80 h. According to in vitro studies, the loaded peptide was much more toxic for endothelial cells than cancer cell lines. These results underscore the promise of chitosan nanoparticles as therapeutics nanosystems.

    18. Investigation of the bindings of a class of inhibitors with GSK3β kinase using thermodynamic integration MD simulation and kinase assay

      Chia-Jen Hsu, Wen-Chi Hsu, Der-Jay Lee, An-Lun Liu, Chia-Ming Chang, Huei-Jhen Shih, Wun-Han Huang, Guey-Jen Lee-Chen, Hsiu Mei Hsieh-Li, Guan-Chiun Lee and Ying-Chieh Sun

      Version of Record online: 6 MAR 2017 | DOI: 10.1111/cbdd.12946

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      GSk3β kinase is an important protein target for several diseases. Finding new small-molecule inhibitors may yield new lead compounds, and spur drug discovery. Based on an existing ligand–GSK3β kinase complex structure, thermodynamic integration MD simulation was utilized to investigate binding for a class of analogous compounds. The binding affinities of three new selected compounds were measured using a kinase assay. This article reports the binding affinities and predicted binding modes of these compounds.

    19. Molecular basis for covalent inhibition of glyceraldehyde-3-phosphate dehydrogenase by a 2-phenoxy-1,4-naphthoquinone small molecule

      Stefano Bruno, Elisa Uliassi, Mirko Zaffagnini, Federica Prati, Christian Bergamini, Riccardo Amorati, Gianluca Paredi, Marilena Margiotta, Paola Conti, Maria Paola Costi, Marcel Kaiser, Andrea Cavalli, Romana Fato and Maria Laura Bolognesi

      Version of Record online: 6 MAR 2017 | DOI: 10.1111/cbdd.12941

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      Herein, using multiple chemical and biological approaches and glyceraldehyde-3-phosphate dehydrogenase (GAPDH) orthologs, we report on the ability of 2-phenoxy-1,4-naphthoquinone (1) to act as a covalent GAPDH inhibitor, by a cysteine trapping mechanism. Chemical probes 24 allowed us to further investigate the proposed mechanism of interaction. Moreover, we preliminarily evaluated the selectivity of 1 over other two thiol-dependent enzymes, supporting its suitability as a warhead fragment for GAPDH inhibitor design.

    20. In silico analysis of the deleterious nsSNPs (missense) in the homeobox domain of human HOXB13 gene responsible for hereditary prostate cancer

      Gopalakrishnan Chandrasekaran, Eu Chang Hwang, Taek Won Kang, Dong Deuk Kwon, Kwangsung Park, Je-Jung Lee and Vinoth-Kumar Lakshmanan

      Version of Record online: 6 MAR 2017 | DOI: 10.1111/cbdd.12938

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      In silico analysis and screening of the nsSNPs present in the DNA-binding domain (homeobox) of human HOXB13 gene is of crucial importance, since nsSNPs are known to be the prime cause for hereditary prostate cancer. Further, in silico protein mutation studies and subsequent validation by Ramachandran plot revealed P222R, G216C, W263R, and K218R to render serious damaging effects on the HOXB13 protein structure, stability, and function. However, the exact mechanism and pathology of these nsSNPs should be studied in depth in vitro/ in vivo.

  2. Research Articles

    1. Synthesis and mechanistic studies of curcumin analog-based oximes as potential anticancer agents

      Hua-Li Qin, Jing Leng, Bahaa G. M. Youssif, Muhammad Wahab Amjad, Maria Abdul Ghafoor Raja, Muhammad Ajaz Hussain, Zahid Hussain, Syeda Naveed Kazmi and Syed Nasir Abbas Bukhari

      Version of Record online: 6 MAR 2017 | DOI: 10.1111/cbdd.12964

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      Newly synthesized oxime analogs showed strong antiproliferative activity against the cancer cell lines. The mechanistic effects of compounds on EGFR-TK kinases and tubulin polymerization and BRAFV600E were also investigated.


    1. NMR structure-based optimization of Staphylococcus aureus sortase A pyridazinone inhibitors

      Albert H. Chan, Sung Wook Yi, Ethan M. Weiner, Brendan R. Amer, Christopher K. Sue, Jeff Wereszczynski, Carly A. Dillen, Silvia Senese, Jorge Z. Torres, J. Andrew McCammon, Lloyd S. Miller, Michael E. Jung and Robert T. Clubb

      Version of Record online: 6 MAR 2017 | DOI: 10.1111/cbdd.12962

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      NMR spectroscopy was used to determine the structure of Staphylococcus aureus sortase A transpeptidase enzyme in complex with a pyridazinone-based small molecule, a potential anti-infective agent. Computational and synthetic chemistry methods led to second-generation analogs that are 70-fold more potent than the lead molecule, less cytotoxic and effective at impairing sortase A-mediated protein display on the surface of S. aureus. These pyridazinone analogues are attractive candidates for further development into anti-infective agents.

    2. A platinum blue complex exerts its cytotoxic activity via DNA damage and induces apoptosis in cancer cells

      Zelal Adiguzel, Seniz Ozalp-Yaman, Gokalp Celik, Safia Salem, Tugba Bagci-Onder, Filiz Senbabaoglu, Yüksel Cetin and Ceyda Acilan

      Version of Record online: 6 MAR 2017 | DOI: 10.1111/cbdd.12940

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      A novel Pt-blue complex induces DNA damage leading to apoptosis through oxidative stress and elevation of proapoptotic proteins in cancer cells.

    3. Anxiolytic-like effect of 2-(4-((1-phenyl-1H-pyrazol-4-yl)methyl)piperazin-1-yl)ethan-1-ol is mediated through the benzodiazepine and nicotinic pathways

      Adriane F. Brito, James O. Fajemiroye, Hiasmin F. S. Neri, Dayane M. Silva, Daiany P. B. Silva, Germán Sanz, Boniek G. Vaz, Flávio S. de Carvalho, Paulo C. Ghedini, Luciano M. Lião, Ricardo Menegatti and Elson A. Costa

      Version of Record online: 6 MAR 2017 | DOI: 10.1111/cbdd.12961

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      LQFM032 showed anxiolytic-like activity without motor impairment. anxiolytic-like activity of LQFM032 was antagonized by flumazenil and mecamylamine; LQFM032 did not alter mnemonic activity.

    4. Importance of functional groups in predicting the activity of small molecule inhibitors for Bcl-2 and Bcl-xL

      Vishnupriya Kanakaveti, Ramasamy Sakthivel, S. K. Rayala and M. Michael Gromiha

      Version of Record online: 1 MAR 2017 | DOI: 10.1111/cbdd.12952

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      Developed scaffold-specific models for predicting Bcl-2 and Bcl-xL small molecule inhibitors. Explored the important functional groups affecting BH3 mimicking. Hydrogen bonding, flexibility, volume and surface area of atoms are vital for BH3 mimicking. Designed a Web server for predicting the activity of novel compounds. Screened novel compounds for all the seven scaffolds.

    5. A novel mitochondria-targeting fluorescent probe for hydrogen sulfide in living cells

      Wei Shi, Miaobo Pan, Hao Qiang, Qianqian Qiu, Wenlong Huang, Haiyan Lin, Hai Qian and Liang Ge

      Version of Record online: 28 FEB 2017 | DOI: 10.1111/cbdd.12948

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      A novel mitochondria-targeting fluorescent probe compound S-N3 as the monitor of hydrogen sulfide (H2S) in living cells has been designed and synthesized in this study.

  4. Research Articles

    1. Design, synthesis, biological evaluation, and 3D-QSAR analysis of podophyllotoxin–dioxazole combination as tubulin targeting anticancer agents

      Zi-Zhen Wang, Wen-Xue Sun, Xue Wang, Ya-Han Zhang, Han-Yue Qiu, Jin-Liang Qi, Yan-Jun Pang, Gui-Hua Lu, Xiao-Ming Wang, Fu-Gen Yu and Yong-Hua Yang

      Version of Record online: 28 FEB 2017 | DOI: 10.1111/cbdd.12942

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      It proves that compound 7c conjugated in the colchicine site of tubulin (1SA0) perfectly and cyclin A2 and CDK2 are involved in the cell cycle process induced by 7c.


    1. Danazol has potential to cause PKC translocation, cell cycle dysregulation, and apoptosis in breast cancer cells

      Suman Jyoti Deka, Ashalata Roy, Vibin Ramakrishnan, Debasis Manna and Vishal Trivedi

      Version of Record online: 27 FEB 2017 | DOI: 10.1111/cbdd.12921

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      Danazol fits well into the PKC C1 domain. MDAMB-231 cells stimulated with danazol exhibit translocation of PKCα to the plasma membrane. Danazol stimulation causes appearance of phosphorylated proteins in cancer cell. It affects PMA-induced intracellular signaling in MDAMB-231 cells. Danazol treatment halted the cancer cells in the G1 phase. It has reduced the viability of MDAMB-231 cells with an IC50 of 65 ± 4.27 µg/ml. It induces apoptotic in cancer cells following mitochondrial pathways.

    2. Virtual screening, SAR, and discovery of 5-(indole-3-yl)-2-[(2-nitrophenyl)amino] [1,3,4]-oxadiazole as a novel Bcl-2 inhibitor

      Noha I. Ziedan, Rania Hamdy, Alessandra Cavaliere, Malamati Kourti, Filippo Prencipe, Andrea Brancale, Arwyn T. Jones and Andrew D. Westwell

      Version of Record online: 24 FEB 2017 | DOI: 10.1111/cbdd.12936

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      A new series of oxadiazoles were designed to act as Bcl-2 inhibitors. Virtual screening led to the discovery of new hits as Bcl-2 inhibitors. SAR study was further performed leading to discovery of a novel lead. Most active compound has submicromolar growth inhibition IC50 for both MDa-MB-231 and HeLa cancer cell lines, and Bcl-2 inhibition in the low micromolar range as demonstrated by ELISA binding assay.

    3. Identification of promising DNA GyrB inhibitors for Tuberculosis using pharmacophore-based virtual screening, molecular docking and molecular dynamics studies

      Md Ataul Islam and Tahir S. Pillay

      Version of Record online: 24 FEB 2017 | DOI: 10.1111/cbdd.12949

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      Pharmacophore-based virtual screening was performed on DNA GyrB inhibitors. The best selected pharmacophore model explained that two each of hydrogen bond acceptor and hydrophobicity were critical for inhibition of DNA GyrB. On virtual screening of molecular databases using the pharmacophore model, three molecules were found to be promising as antibacterial agents, which was also confirmed by molecular docking and molecular dynamics studies.


    1. In silico approaches and chemical space of anti-P-type ATPase compounds for discovering new antituberculous drugs

      Paola Santos, Fabian López-Vallejo and Carlos-Y. Soto

      Version of Record online: 24 FEB 2017 | DOI: 10.1111/cbdd.12950

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      In this review, we provide an overview on the different models implemented toward the rational design of new anti-TB drugs, encompassing the biological and structural features of Mycobacterium tuberculosis P-type ATPases as possible therapeutic targets. In addition, the chemical space distribution based on the structure and molecular properties of compounds with anti-TB and anti-P-type ATPase activity was assessed and compared to a natural products library. We consider that this library could assist researchers to identify novel chemical scaffolds with potential antituberculous activity.


    1. Synthesis, QSAR studies, and metabolic stability of novel 2-alkylthio-4-chloro-N-(5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)benzenesulfonamide derivatives as potential anticancer and apoptosis-inducing agents

      Beata Żołnowska, Jarosław Sławiński, Aneta Pogorzelska, Krzysztof Szafrański, Anna Kawiak, Grzegorz Stasiłojć, Mariusz Belka, Joanna Zielińska and Tomasz Bączek

      Version of Record online: 24 FEB 2017 | DOI: 10.1111/cbdd.12955

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      • New N-(5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)benzenesulfonamides was synthesized
      • The cytotoxic activity toward MCF-7, HeLa, HCT-116 was investigated
      • The 5-oxo-1,2,4-trizines exhibited apoptosis-inducing activity in the HeLa cells
      • The quantitative structure-activity relationship of cytotoxic activity was found
      • Metabolic stability was studied using pooled human liver microsomes and NADPH

    1. Design, synthesis and cytotoxic evaluation of nitric oxide-releasing derivatives of isosteviol

      Yan Liu, Tingting Wang, Yong Ling, Na Bao, Wei Shi, Li Chen and Jianbo Sun

      Version of Record online: 22 FEB 2017 | DOI: 10.1111/cbdd.12956

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      Four series of different types of NO donor-isosteviol derivatives were synthesized and screened for cytotoxic activities against four human cancer cell lines with sunitinib as the positive control.


    1. Synthesis of primaquine glyco-conjugates as potential tissue schizontocidal antimalarial agents

      Chandra S. Azad, Mridula Saxena, Arif J. Siddiqui, Jyoti Bhardwaj, Sunil K. Puri, Guru P. Dutta, Nitya Anand and Anil K. Saxena

      Version of Record online: 22 FEB 2017 | DOI: 10.1111/cbdd.12944

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      The three compounds viz glucoside (15a), galactoside (15b), and mannoside (15c) with high activity were tested and most active compound 15b showed twofold activity than the standard drug Primaquine diphosphate.

    2. Structural improvement of new thiazolidinones compounds with antinociceptive activity in experimental chemotherapy-induced painful neuropathy

      Diogo Rodrigo Magalhaes Moreira, Dourivaldo Silva Santos, Renan Fernandes do Espírito Santo, Flávia Evangelista dos Santos, Gevanio Bezerra de Oliveira Filho, Ana Cristina Lima Leite, Milena Botelho Pereira Soares and Cristiane Flora Villarreal

      Version of Record online: 22 FEB 2017 | DOI: 10.1111/cbdd.12951

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      Chemotherapy-induced neuropathy is a refractory pain condition resulting from chemotherapy for cancers. In the present study, we describe the structural design, synthesis, chemical and pharmacological characterization of thiazolidinones with antinociceptive effects in a mice model of oxaliplatin-induced neuropathic pain. Thiazolidinones displayed dose-dependent and potent antinociceptive effects, possibly mediated by agonistic properties in PPAR. The structural design of thiazolidinones is an efficient strategy to optimize its pharmacological properties, aiming the control of the refractory neuropathic pain.

    3. Synthesis and biological evaluation of 1,2,4-triazole-3-thione and 1,3,4-oxadiazole-2-thione as antimycobacterial agents

      Amol D. Sonawane, Navnath D. Rode, Laxman Nawale, Rohini R. Joshi, Ramesh A. Joshi, Anjali P. Likhite and Dhiman Sarkar

      Version of Record online: 16 FEB 2017 | DOI: 10.1111/cbdd.12939

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      A series of 1,2,4-triazole-3-thione and 1,3,4-oxadiazole-2-thione derivatives have been synthesized and screened for their antitubercular activity against Mycobacterium tuberculosis H37Ra. Triazole thiones showed high antitubercular activity against the dormant stage of M. tuberculosis H37Ra. These compounds were shown to have more specificity toward mycobacteria than other Gram-negative and Gram-positive pathogenic bacteria. The cytotoxicity was almost insignificant up to 100 µg/ml against THP-1, A549, and PANC-1 human cancer cell lines.

    4. 1-[(2,3-Dihydro-1-benzofuran-2-yl) methyl]piperazines as novel anti-inflammatory compounds: Synthesis and evaluation on H3R/H4R

      Michelle Fidelis Corrêa, Marina Themoteo Varela, Aleksandro Martins Balbino, Ana Claudia Torrecilhas, Richardt Gama Landgraf, Lanfranco Ranieri Paolo Troncone and João Paulo dos Santos Fernandes

      Version of Record online: 16 FEB 2017 | DOI: 10.1111/cbdd.12947

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      Histamine H3R and H4R receptors have been explored as targets for drug discovery. We present herein four non-cytotoxic compounds with moderate affinity for these targets. The compound LINS01005 has shown promising anti-inflammatory activity in murine asthma model.


    1. (Z)-2-(3-Chlorobenzylidene)-3,4-dihydro-N-(2-methoxyethyl)-3-oxo-2H-benzo[b][1,4]oxazine-6-carboxamide as GSK-3β inhibitor: Identification by virtual screening and its validation in enzyme- and cell-based assay

      Prashant Joshi, Mehak Gupta, Ram A. Vishwakarma, Ajay Kumar and Sandip B. Bharate

      Version of Record online: 16 FEB 2017 | DOI: 10.1111/cbdd.12913

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      Herein, we report identification of benzo[b][1,4]oxazine-6-carboxamide class of GSK-3beta inhibitor through virtual screening. The validation of the identified lead was demonstrated in enzyme- and cell-based assays.


    1. Physicochemical and biological evaluation of a cinnamamide derivative R,S-(2E)-1-(3-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one (KM-608) for nervous system disorders

      Agnieszka Gunia-Krzyżak, Ewa Żesławska, Florence M. Bareyre, Wojciech Nitek, Anna M. Waszkielewicz and Henryk Marona

      Version of Record online: 16 FEB 2017 | DOI: 10.1111/cbdd.12943

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      R,S-(2E)-1-(3-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one (KM-608), a cinnamamide derivative, with confirmed structure and purity was tested in mice and rats. The compound is a potent anticonvulsant and antiepileptogenic agent. In vivo pharmacological profile of KM-608 corresponds with the activity of valproic acid.

    2. Synthesis, molecular docking and biological evaluation of 1-phenylsulphonyl-2-(1-methylindol-3-yl)-benzimidazole derivatives as novel potential tubulin assembling inhibitors

      Yan-Ting Wang, Xun-Chao Cai, Tian-Qi Shi, Ya-Liang Zhang, Zhong-Chang Wang, Chang-Hong Liu and Hai-Liang Zhu

      Version of Record online: 15 FEB 2017 | DOI: 10.1111/cbdd.12932

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      Crystal structure diagram of compound 15. 3D diagram of the interaction between compound 33 and the colchicine-binding site. Compounds of novel 1-phenylsulphonyl-2-(1-methylindol-3-yl)-benzimidazole derivatives containing different substituent groups were designed, synthesized and evaluated for their inhibitory activity against tubulin polymerization and cancer cell growth. Docking simulation and the QSAR study were conducted.

    3. Fusion of Ssm6a with a protein scaffold retains selectivity on NaV1.7 and improves its therapeutic potential against chronic pain

      Chuan Wang, Bin Shan, Qiong Wang, Qunyuan Xu, Hailin Zhang and Huimeng Lei

      Version of Record online: 15 FEB 2017 | DOI: 10.1111/cbdd.12915

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      We fuse the venom peptide Ssm6a with an artificially engineered human protein scaffold to design a fusion protein that not only retains bioactivity of Ssm6a as a potent selective Nav1.7 inhibitor but can be cytosolically produced in Escherichia coli with favorably altered kinetics upon its target. We show that the fusion protein exhibits significant in vivo analgesic effects through DRG-targeted delivery.

    4. Antileukemic action of novel diamine Pt(II) halogenido complexes: Comparison of the representative novel Pt(II) with corresponding Pt(IV) complex

      Sonja Misirlić Denčić, Jelena Poljarević, Andjelka M. Isakovic, Ivanka Marković, Tibor J. Sabo and Sanja Grgurić-Šipka

      Version of Record online: 14 FEB 2017 | DOI: 10.1111/cbdd.12945

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      This study presents the synthesis, characterization, and antitumor action of five new Pt(II) halogenido complexes with edda type of ligands. Their cytotoxic action, investigated in four human tumor cell lines, showed that novel Pt(II) complexes exhibited comparable or better antitumor action in comparison with cisplatin, precursor ligands, and corresponding Pt(IV) complex.

    5. In silico design and bioevaluation of selective benzotriazepine BRD4 inhibitors with potent antiosteoclastogenic activity

      Vishwa Deepak, Binglin Wang, Dwayne Koot, Abe Kasonga, Xiao Xing Stander, Magdalena Coetzee and Andre Stander

      Version of Record online: 11 FEB 2017 | DOI: 10.1111/cbdd.12930

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      Benzotriazepine bromodomain 4 inhibitors capable of inhibiting osteoclast differentiation without cytotoxic effects on murine RAW264.7 osteoclast progenitors, as well as human CD14+ monocytes, were in silico designed and synthesized. This study demonstrates that in silico docking and molecular dynamics simulations are useful to identify BRD inhibitors with a particular selectivity profile. Furthermore, the compounds identified in this study have remarkable antiosteoclastogenic potential and warrant further studies for drug development against bone loss diseases characterized by excessive osteoclast activity.

    6. Identification and characterization of novel host defense peptides from the skin secretion of the fungoid frog, Hydrophylax bahuvistara (Anura: Ranidae)

      Thundi Parambil Vasanth Kumar Vineeth Kumar, Radhamony Asha, Gopal Shyla and Sanil George

      Version of Record online: 11 FEB 2017 | DOI: 10.1111/cbdd.12937

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      Two novel peptides (brevinin1 HYba1 and brevinin1 HYba2) were identified from the skin secretion of the frog Hydrophylax bahuvistara. Amidation proved to be a favorable modification, which enhanced the biological activity of the brevinin1 peptides without affecting its low hemolytic property. These peptides also showed very high cytotoxicity toward Hep 3B cancer cell lines.

    7. Antilipolytic effects of 1,8-naphthyridine derivatives β-adrenoceptor antagonists in rat white adipocytes

      Jalal A. Aljamal and Muwaffag Badawneh

      Version of Record online: 11 FEB 2017 | DOI: 10.1111/cbdd.12933

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      A series of novel 1,8-naphthyridine derivatives variously modified were synthesized and their β-AR blocking activities were determined. Preliminary evidence suggests that the inhibitory effects of the newly synthesized 1,8-naphthyridine analogues 3 and 10 on either alprenolol or isoprenaline-induced lipolysis in rat fat cells may result from inhibition of the low-affinity β3-adrenoceptor.

    8. Biofocussed chemoprospecting: An efficient approach for drug discovery

      Balmukund Sureshkumar Thakkar, Marte Albrigtsen, John Sigurd Svendsen, Jeanette H. Andersen and Richard Alan Engh

      Version of Record online: 7 FEB 2017 | DOI: 10.1111/cbdd.12934

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      “Biofocussed chemoprospecting” represents a hybrid of bioprospecting and a scaffold-based approach and includes property filtering to optimize qualities such as diversity, drug likeness, ease of synthesis, low cost and “bio likeness.” To demonstrate this approach, we generated two dipeptide-based libraries, first as large virtual libraries, followed by focussed synthesis. The resultant libraries demonstrated a hit rate comparable to target-based approaches, with additional potential to identify new targets and mechanisms.

    9. Synthesis and investigation of anticancer potential of radiolabeled naphthalene monoimide bearing imidazolium salt

      Fatma Yurt Lambrecht, Kasim Ocakoglu, Suleyman Gokhan Colak, Onur Alp Ersoz and Ozge Er

      Version of Record online: 7 FEB 2017 | DOI: 10.1111/cbdd.12935

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      In this study, the antitumor potential of 131I-NMI in HEK-293, CaCo-2, MCF-7, and PC-3 cell lines were evaluated with the intracellular uptake studies. 131I-labeled NMI showed significant uptake efficiency in MCF-7 and PC-3 cell lines. Further investigation is also necessary in tumor-bearing animals to clarify the potential of radiolabeled NMI for breast and prostate tumor imaging.

    10. New 3-alkylpyridine marine alkaloid analogues as promising antitumor agents against the CD44+/high/CD24−/low subset of triple-negative breast cancer cell line

      Aline Brito de Lima, Camila de Souza Barbosa, Alessandra Mirtes Marques Neves Gonçalves, Fabio Vieira dos Santos, Gustavo Henrique Ribeiro Viana, Fernando de Pilla Varotti and Luciana Maria Silva

      Version of Record online: 7 FEB 2017 | DOI: 10.1111/cbdd.12923

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      Triple-negative breast cancer (TNBC) is one of the most aggressive cancers in women. In this study, six synthetic 3-alkylpyridine marine alkaloid analogues were tested for cytotoxic activity against TNBC cell line and tumorspheres derived from BT-549.


    1. Synthesis and biological evaluation of N-acylated tyramine sulfamates containing C–F bonds as steroid sulfatase inhibitors

      Mateusz Daśko, Janusz Rachon, Maciej Masłyk, Konrad Kubiński and Sebastian Demkowicz

      Version of Record online: 7 FEB 2017 | DOI: 10.1111/cbdd.12931

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      In this study, we report convenient methods for the synthesis and biological evaluation of N-acylated tyramine sulfamates containing C–F bonds exhibiting STS activity. Additionally, their binding modes have been modeled using docking techniques. New tyramine analogs occurred to be potent STS inhibitors and revealed promising activity in vitro.


    1. Molecular dynamics simulation on the inhibition mechanism of peptide-based inhibitor of islet amyloid polypeptide (IAPP) to islet amyloid polypeptide (IAPP22–28) oligomers

      Shuangyan Zhou, Qianqian Wang, Mengdan Ren, Ai Zhang, Huanxiang Liu and Xiaojun Yao

      Version of Record online: 7 FEB 2017 | DOI: 10.1111/cbdd.12924

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      Molecular dynamics (MD) simulations were performed for NFGAIL oligomers, with the outer edge of the β-sheet in the state of N-methylation at position Gly24 and Ile26 or not, to explore the inhibition mechanism of peptide inhibitor under template induction process.

    2. Synthesis of new pyrazolo[3,4-d]pyrimidine derivatives and evaluation of their anti-inflammatory and anticancer activities

      Heba A. Abd El Razik, Mohamad Mroueh, Wissam H. Faour, Wassim N. Shebaby, Costantine F. Daher, Hayam M. A. Ashour and Hanan M. Ragab

      Version of Record online: 6 FEB 2017 | DOI: 10.1111/cbdd.12929

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      Compounds showing dual anticancer/anti-inflammatory activity are of increasing interest for the treatment of cancer due to the implication of inflammatory mechanisms in most malignancies. This spurred the synthesis of compounds containing a purine character (a scaffold for anticancer drugs) together with a pyrazole moiety (a scaffold for anti-inflammatory agents). Among these compounds, 10b was the most active against all used cell lines.

    3. Structural insight into the antiprion compound inhibition mechanism of native prion folding over misfolding

      Jiwon Choi, Rajiv Gandhi Govindaraj, Jae Wook Hyeon, Kyungro Lee, SongLing Ma, Su Yeon Kim, Jeongmin Lee and Kyoung Tai No

      Version of Record online: 6 FEB 2017 | DOI: 10.1111/cbdd.12916

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      This study demonstrates that our previously discovered small-molecule antiprion compounds and the reported GN8 compound bind to the hotspot region of the prion to maintain its structural stability. Molecular dynamics (MD) simulations and essential dynamics results suggest that the structural dynamics of prion misfolding upon acidic pH were stabilized by the antiprion compounds. These findings will further our knowledge regarding the mechanism underlying the inhibition of prion misfolding by antiprion compounds via the stabilization of misfolding regions.

    4. Simplified, serine-rich theta-defensin analogues as antitumour peptides

      Paulina Strzelecka, Dominika Czaplinska, Rafal Sadej, Anna Wardowska, Michal Pikula and Adam Lesner

      Version of Record online: 6 FEB 2017 | DOI: 10.1111/cbdd.12927

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      θ-defensins are cyclic, host defence peptides with strong antimicrobial activity. In the current study, we aimed to define anticancer potential of θ-defensin analogues. Their serine-containing derivatives were more cytotoxic against breast cancer cells (SKBR3, MDA-MB-231) than against mammary epithelial cells (HB2). Analogues also enhanced the effect of cisplatin and doxorubicin hydrochloride on triple-negative breast cancer cell line (MDA-MB-231).


    1. Emerging biopharmaceuticals from bioactive peptides derived from marine organisms

      Komal Anjum, Syed Qamar Abbas, Najeeb Akhter, Bibi Ibtesam Shagufta, Sayed Asmat Ali Shah and Syed Shams ul Hassan

      Version of Record online: 6 FEB 2017 | DOI: 10.1111/cbdd.12925

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      Marine peptides are a drug treasure house. Marine peptides are one of the major needs for pharmaceutical and nutraceuticals. The mode of action of every biomolecule is one of the basic tools to be known for transformation of bioactive compound into medicines.


    1. Synthesis, cytotoxic activity, and 2D- and 3D-QSAR studies of 19-carboxyl-modified novel isosteviol derivatives as potential anticancer agents

      Cong-Jun Liu, Tao Zhang, Shu-Ling Yu, Xing-Jie Dai, Ya Wu and Jing-Chao Tao

      Version of Record online: 2 FEB 2017 | DOI: 10.1111/cbdd.12910

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      Two series of novel isosteviol-linked acylthiosemicarbazide and oxadiazole were synthesized and screened for their in vitro cytotoxic activities against HCT-116, HGC-27, and JEKO-1 cell lines. On the basis of bioassay results, these derivatives were further investigated by 2D- and 3D-QSAR techniques to afford good predictive models.

    2. Design, synthesis and pharmacophoric model building of new 3-alkoxymethyl/3-phenyl indole-2-carboxamides with potential antiproliferative activity

      Mostafa H. Abdelrahman, Ahmed S. Aboraia, Bahaa G. M. Youssif and Bakheet E. M. Elsadek

      Version of Record online: 31 JAN 2017 | DOI: 10.1111/cbdd.12928

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      1. Novel 3-alkoxymethyl/3-phenyl indole-2-carboxamide derivatives were synthesized and biologically evaluated for anticancer potential.

      2. Pharmacophore study was conducted which indicated that the enhancement of the activity could be achieved through addition of acceptor or donating groups to the already-present indole nucleus.

    3. Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR studies on a series of novel HIV-1 protease inhibitors

      Afsane Heidari and Mohammad H. Fatemi

      Version of Record online: 30 JAN 2017 | DOI: 10.1111/cbdd.12917

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      CoMFA, topomer CoMFA and HQSAR studies have been performed on 40 newly synthesized HIV-1 protease inhibitors. A new method for molecular alignment by aid of crystallographic structure was applied. Based on the obtained information, some new inhibitors were suggested.

    4. Mapping of inhibitors and activity data to the human kinome and exploring promiscuity from a ligand and target perspective

      Ye Hu, Ryo Kunimoto and Jürgen Bajorath

      Version of Record online: 30 JAN 2017 | DOI: 10.1111/cbdd.12919

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      Shown is a phylogenetic tree representation of the human kinome onto which activity cliffs (dots) formed by kinase inhibitors are mapped.

    5. Structure-based approaches for the design of benzimidazole-2-carbamate derivatives as tubulin polymerization inhibitors

      Rodrigo Aguayo-Ortiz, Lucia Cano-González, Rafael Castillo, Alicia Hernández-Campos and Laura Dominguez

      Version of Record online: 30 JAN 2017 | DOI: 10.1111/cbdd.12926

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      β-Tubulin isotypes are attractive therapeutic targets for the design of specific anticancer treatments. Herein, we carried out docking and molecular dynamics simulations to determine the binding mode of a series of benzimidazole-2-carbamete derivatives in the βI-, βIII-, and βVI-tubulin isotypes. Finally, we propose novel approaches in the design of BzCs as microtubule polymerization inhibitors with a potential higher affinity to βI and βIII isotypes compared to that to the βVI isotype.

    6. Design, synthesis and in vitro antiplasmodial activity of some bisquinolines against chloroquine-resistant strain

      Srinivasarao Kondaparla, Pooja Agarwal, Kumkum Srivastava, Sunil K. Puri and Seturam B. Katti

      Version of Record online: 27 JAN 2017 | DOI: 10.1111/cbdd.12914

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      Novel side chain-modified bisquinolines were designed and synthesized. We assessed bisquinolines for in vitro antiplasmodial activity. We identified two compounds with enhanced activity than CQ against CQ-resistant strain (K1).

    7. Mannich bases of 1,2,4-triazole-3-thione containing adamantane moiety: Synthesis, preliminary anticancer evaluation, and molecular modeling studies

      Milorad Z. Milošev, Katarina Jakovljević, Milan D. Joksović, Tatjana Stanojković, Ivana Z. Matić, Milka Perović, Vesna Tešić, Selma Kanazir, Milan Mladenović, Marko V. Rodić, Vukadin M. Leovac, Snežana Trifunović and Violeta Marković

      Version of Record online: 25 JAN 2017 | DOI: 10.1111/cbdd.12920

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      Eighteen novel N-Mannich bases of 5-adamantyl-1,2,4-triazole-3-thione were synthesized, and their cytotoxicity was determined against four cancer and MRC-5 non-cancer cells. Most compounds exerted pronounced cancer selectivity, and the Western blot analysis of key proteins involved in apoptosis was performed. The interaction of Bax protein with compound 5b was investigated by means of molecular modeling.

    8. Reactivity of 9-aminoacridine drug quinacrine with glutathione limits its antiprion activity

      Martin Šafařík, Tibor Moško, Zbigniew Zawada, Eva Šafaříková, Martin Dračínský, Karel Holada and Jaroslav Šebestík

      Version of Record online: 25 JAN 2017 | DOI: 10.1111/cbdd.12918

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      Conjugation of quinacrine with glutathione reduces its antiprion activity, which is even enhanced by catalytic decomposition of the conjugate to practically insoluble acridone.

  16. Research Articles

    1. Protective effects of β-sheet breaker α/β-hybrid peptide against amyloid β-induced neuronal apoptosis in vitro

      Sourav Kumar, Ashim Paul, Sourav Kalita, Anup Kumar Ghosh, Bhubaneswar Mandal and Amal Chandra Mondal

      Version of Record online: 20 DEC 2016 | DOI: 10.1111/cbdd.12912

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      This study demonstrated that BSBHp could effectively ameliorate Aβ40-induced oxidative stress and apoptosis in human neuroblastoma SF-SY5Y cell in vitro by inhibiting Aβ40 aggregation. This is the first report to demonstrate that BSBHp has the neuroprotective effects against Aβ-induced neurotoxicity in SH-SY5Y cells. The protection effects of BSBHp against neuronal atrophy may help to provide the pharmacological basis for the treatment of Alzheimer's disease.

    2. Identification and structure–activity relationship of purine derivatives as novel MTH1 inhibitors

      Ashutosh Kumar, Tatsuro Kawamura, Makoto Kawatani, Hiroyuki Osada and Kam Y. J. Zhang

      Version of Record online: 7 DEC 2016 | DOI: 10.1111/cbdd.12909

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      A series of compounds belonging to the purine scaffold have been screened for MTH1 inhibitory activity, and several new inhibitors with potency in the submicromolar range have been discovered. The structure activity relationship of these compounds has been analyzed, and their associated binding modes to MTH1 have been predicted using molecular docking. These studies have provided insights for the development of highly potent MTH1 inhibitors.

    3. Theoretical studies on the selective mechanisms of GSK3β and CDK2 by molecular dynamics simulations and free energy calculations

      Sufang Zhao, Jingyu Zhu, Lei Xu and Jian Jin

      Version of Record online: 7 DEC 2016 | DOI: 10.1111/cbdd.12907

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      A computational strategy, which combines molecular docking, molecular dynamics simulations, free energy calculations and umbrella sampling simulations, was employed to explore the binding mechanisms of two selective inhibitors to GSK3β and CDK2. The inhibitor specificity between GSK3β and CDK2 is determined by the additive contributions of multiple amino acids.

    4. 1H-1,2,3-triazole-tethered uracil-ferrocene and uracil-ferrocenylchalcone conjugates: Synthesis and antitubercular evaluation

      Amandeep Singh, Christophe Biot, Albertus Viljoen, Christian Dupont, Laurent Kremer, Kewal Kumar and Vipan Kumar

      Version of Record online: 29 NOV 2016 | DOI: 10.1111/cbdd.12908

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      Synthesis and antitubercular evaluation of 1H-1,2,3-triazole-tethered uracil-ferrocene and uracil-ferrocenylchalcone conjugates.


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