RSC - Med. Chem. Commun. latest articles

Exceptionally strong intermolecular association in hydrophobic DNA minor groove binders and their potential therapeutic consequences.

Med. Chem. Commun., 2013, Accepted Manuscript
DOI: 10.1039/C3MD00071K, Concise Article

C J Suckling, John A Parkinson, Fraser John Scott, Gail Wilson
An antibacterial DNA minor groove binder is shown by NOE experiments to self-associate in aqueous solution at temperatures up to 80 oC in an anti-parallel, head-to-tail orientation as found in...
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Design and discovery of 4-anilinoquinazoline ureas as multikinase inhibitors targeting BRAF, VEGFR-2 and EGFR

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00096F, Concise Article

Qingwen Zhang, Yuanyuan Diao, Fei Wang, Ying Fu, Fei Tang, Qidong You, Houyuan Zhou
4-Anilinoquinazoline ureas were envisaged according to the hybrid-design approach based upon two privileged pharmacophores in kinase drug discovery, i.e. 4-anilinoquinazoline and unsymmetrical diaryl urea.
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Synthesis, docking and preliminary in vivo evaluation of serotonin dithiocarbamate as novel SPECT neuroimaging agent

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00044C, Concise Article

Shubhra Chaturvedi, Ankur Kaul, Neelam Yadav, B. Singh, Anil K. Mishra
For functional imaging of 5-HT_1A, the natural ligand serotonin is modified and validated experimentally and theoretically as a SPECT neuroimaging agent.
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Identification of a potent salicylic acid-based inhibitor of tyrosine phosphatase PTP1B

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00011G, Concise Article

Sina Haftchenary, Daniel P. Ball, Isabelle Aubry, Melissa Landry, Vijay M. Shahani, Steven Fletcher, Brent D. G. Page, Andriana O. Jouk, Michel L. Tremblay, Patrick T. Gunning
A screen of a library of diverse small-molecules against a subset of phosphatases identified 7b and 7c, which potently inhibit TC-PTP, PTP[sigma] and PTP1B with no inhibition of PTP-LAR, PRL2 A/S, MKPX or papain.
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Targeted cancer cell inhibition using multifunctional dendrimer-entrapped gold nanoparticles

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00050H, Concise Article

Linfeng Zheng, Jingyi Zhu, Mingwu Shen, Xisui Chen, James R. Baker, Su He Wang, Guixiang Zhang, Xiangyang Shi
Folate- and methotrexate-modified dendrimer-entrapped gold nanoparticles are able to specifically inhibit the growth of cancer cells overexpressing folate receptors.
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Meridianin G and its analogs as antimalarial agents

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00097D, Concise Article

Sandip B. Bharate, Rammohan R. Yadav, Shabana I. Khan, Babu L. Tekwani, Melissa R. Jacob, Ikhlas A. Khan, Ram A. Vishwakarma
The marine-derived indole alkaloids meridianin C and G and their N1-substituted and C-ring modified analogs were synthesized and screened for antiprotozoal and antimicrobial activities.
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Discovery of novel RIP derivatives by alanine scanning for the treatment of S. aureus infections.

Med. Chem. Commun., 2013, Accepted Manuscript
DOI: 10.1039/C3MD00122A, Concise Article

Ivana Cacciatore, Leonardo Baldassarre, Erika Fornasari, Catia Cornacchia, Oscar Cirioni, Carmela Silvestri, Pamela Castelli, Andrea Giacometti
Alanine scanning has been used to define the key residues for the activity of RNA III inhibiting peptide (RIP) against S. aureus. We have found that the threonine residue in...
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Synthesis of coumarin-chalcone hybrids and evaluation of their antioxidant and trypanocidal properties

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00025G, Concise Article

Saleta Vazquez-Rodriguez, Roberto Figueroa-Guinez, Maria Joao Matos, Lourdes Santana, Eugenio Uriarte, Michel Lapier, Juan Diego Maya, Claudio Olea-Azar
Due to the potential antioxidant properties and trypanocidal activity of the chalcone and coumarin scaffolds, a series of coumarin-chalcone hybrids were synthesized and their antioxidant capacity and trypanocidal activity were evaluated.
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Effect of antimalarial drug primaquine and its derivatives on the ionization potential of hemoglobin: a QM/MM study

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00045A, Concise Article

Haining Liu, Yuanqing Ding, Larry A. Walker, Robert J. Doerksen
Do 8-aminoquinolines enhance hemoglobin to methemoglobin conversion by lowering the ionization potential of hemoglobin?
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Identification of novel farnesoid X receptor modulators using a combined ligand- and structure-based virtual screening

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00049D, Concise Article

Janosch Achenbach, Matthias Gabler, Ramona Steri, Manfred Schubert-Zsilavecz, Ewgenij Proschak
A combined ligand- and structure-based virtual screening has been applied to retrieve novel modulators of the farnesoid X receptor (FXR).
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Structures and Biofilm Inhibition Activities of Brominated Furanones for Escherichia coli and Pseudomonas aeruginosa

Med. Chem. Commun., 2013, Accepted Manuscript
DOI: 10.1039/C3MD00059A, Concise Article

Gauri Shetye, Nischal Singh, Xiang Gao, Debjyoti Bandyopadhyay, Aixin Yan, Yan-Yeung Luk
A series of brominated furanones (BFs) with closely related structures was synthesized and evaluated for biofilm inhibition activity against Escherichia coli (E. coli) and Pseudomonas aeruginosa (PA). The structure-activity relationships...
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Chiral 1,1-diaryl compounds as important pharmacophores

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00088E, Review Article

Dana Ameen, Timothy J. Snape
Compounds containing a chiral 1,1-diaryl motif, shown to be important drugs and biologically active molecules, are reviewed.
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Introduction of methionine mimics on 3-arylthiophene: influence on protein farnesyltransferase inhibition and on antiparasitic activity

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00065F, Concise Article

Damien Bosc, Elisabeth Mouray, Philippe Grellier, Sandrine Cojean, Philippe M. Loiseau, Joelle Dubois
Modulations of the aryl group at position 3 improved enzyme inhibition whereas introduction of methionine mimics at position 2 led to higher activities against parasites, especially T. brucei and L. donovani.
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Indole-triazole conjugates are selective inhibitors and inducers of bacterial biofilms

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00064H, Concise Article

Marine J. Minvielle, Cynthia A. Bunders, Christian Melander
Herein is described a method of accessing indole-triazole and benzothiophene-triazole analogues that selectively promote or inhibit biofilm formation by Gram-positive and Gram-negative bacteria.
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A quantum chemical view of enthalpy-entropy compensation

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00038A, Concise Article

Martin Korth
Non-covalent interactions are compensated by entropic effects not on an equal footing, but dependent on their electronic nature.
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A critical assessment of modeling safety-related drug attrition

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00072A, Review Article

Daniel Muthas, Scott Boyer, Catrin Hasselgren
This review challenges the general desire to find simple rules/guidelines to reduce attrition due to toxicity and clinical safety.
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Design and synthesis of [small beta]-amino alcohol based [small beta]-lactam-isatin chimeras and preliminary analysis of in vitro activity against the protozoal pathogen Trichomonas vaginalis

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00057E, Concise Article

Nisha, Vishu Mehra, Melissa Hopper, Neal Patel, Dominique Hall, Lisa A. Wrischnik, Kirkwood M. Land, Vipan Kumar
Synthesis of [small beta]-amino alcohol based [small beta]-lactam-isatin conjugates and in vitro anti-protozoal activity against T. vaginalis.
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Synthesis and cytotoxicity evaluation of regioisomeric substituted N-phenyl-3[prime or minute]-(chrom-4-one-3-yl)-isoxazolidines: induction of apoptosis through a mitochondrial-dependent pathway

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00055A, Concise Article

Gagandeep Singh, Amritpal Kaur, Vishal Sharma, Nitasha Suri, Parduman R. Sharma, Ajit. K. Saxena, Mohan Paul S. Ishar
Regioisomeric N-phenyl-3[prime or minute]-(chrom-4-one-3-yl)-isoxazolidines (7a-p, 10a-c and 12a-c), which were synthesized through 1,3-dipolar cycloadditions, display significant cytotoxicity against several human cancer cell lines.
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The use of 111Ag as a tool for studying biological distribution of silver-based antimicrobials

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00082F, Concise Article

Tolulope A. Aweda, Oluwatayo Ikotun, Tara Mastren, Carolyn L. Cannon, Brian Wright, Wiley J. Youngs, Cathy Cutler, James Guthrie, Suzanne E. Lapi
Recently, there has been an emergence of significant interest in silver-based antimicrobials.
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Discovery of novel inhibitors for human farnesyltransferase (hFTase) via structure-based virtual screening

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00058C, Concise Article

Xiaojuan Yu, Xue Zhao, Lili Zhu, Chuanxin Zou, Xiaofeng Liu, Zhenjiang Zhao, Jin Huang, Honglin Li
22 novel compounds containing 18 scaffolds were identified as potential inhibitors of hFTase by a structure-based virtual screening method, among which six compounds showed moderate antiproliferative activity.
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Antifolates as effective antimicrobial agents: new generations of trimethoprim analogs

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00104K, Review Article

Wangda Zhou, Eric W. Scocchera, Dennis L. Wright, Amy C. Anderson
Over the past six decades, the folate biosynthetic pathway has provided a rich source of drug targets for the treatment of proliferative diseases.
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Synthesis and antiproliferative activity of some 3-(pyrid-2-yl)-pyrazolines

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00077J, Concise Article

Alexander Ciupa, Paul A. De Bank, Mary F. Mahon, Pauline J. Wood, Lorenzo Caggiano
The synthesis and antiproliferative activity of eleven 3-(pyrid-2-yl)-pyrazolines in two cancer cell lines are reported. NCI 60 data, cell cycle analysis, in vitro tubulin assay and confocal microscopy are also reported for the lead compound and suggest that it disrupts microtubule formation.
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Energy minimized crystal structures of P-selectins based on molecular dynamics simulation:Leading to twoaveragestructures capable of designing anti-thrombotic agents

Med. Chem. Commun., 2013, Accepted Manuscript
DOI: 10.1039/C3MD00004D, Concise Article

Haimei Zhu, Yuji Wang, Ming Zhao, Jianhui Wu, Xiaoyi Zhang, Guodong Yang, Shiqi Peng
In the most frequent cardiovascular events, deep vein thrombosis has been one of the most prominent causes of morbidity and mortality. Soluble P-selectin plays an essential role in the formation...
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RCAI-133, an N-methylated analogue of KRN7000, activates mouse natural killer T cells to produce Th2-biased cytokines

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00073G, Concise Article

Takuya Tashiro, Tomokuni Shigeura, Masao Shiozaki, Hiroshi Watarai, Masaru Taniguchi, Kenji Mori
RCAI-133, N-methylated KRN7000, induced mouse lymphocytes to produce a large amount of Th2-biased cytokines in vivo.
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TrxR inhibition and antiproliferative activities of structurally diverse gold N-heterocyclic carbene complexes

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00076A, Concise Article

Riccardo Rubbiani, Esther Schuh, Andreas Meyer, Jessika Lemke, Jan Wimberg, Nils Metzler-Nolte, Franc Meyer, Fabian Mohr, Ingo Ott
The work investigates structure-activity relationships of gold(I) NHC complexes as TrxR inhibitors and cytotoxic agents.
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Antithrombin stabilisation by sulfated carbohydrates correlates with anticoagulant activity

Med. Chem. Commun., 2013, 4,870-873
DOI: 10.1039/C3MD00048F, Concise Article

Marcelo A. Lima, Ashley J. Hughes, Noemi Veraldi, Timothy R. Rudd, Rohanah Hussain, Adriana S. Brito, Suely F. Chavante, Ivarne I. Tersariol, Giuliano Siligardi, Helena B. Nader, Edwin A. Yates
Thermal stabilisation of native antithrombin-III (AT), determined using differential scanning fluorimetry, correlated with the anticoagulant activity of heparin derivatives, while similar conformational changes were induced in the protein.
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Synthetic modulators of the retinoic acid receptor-related orphan receptors

Med. Chem. Commun., 2013, 4,764-776
DOI: 10.1039/C3MD00005B, Review Article

Theodore M. Kamenecka, Brent Lyda, Mi Ra Chang, Patrick R. Griffin
Nuclear receptors (NR) are ligand-regulated transcription factors that control the expression of target genes involved in a range of physiological processes such as development, metabolism, and immunity.
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Antimicrobial activity and mode of action of novel, N-terminal tagged tetra-peptidomimetics

Med. Chem. Commun., 2013, 4,874-880
DOI: 10.1039/C3MD20311E, Concise Article

Shruti Yadav, Seema Joshi, M. A. Qadar Pasha, Santosh Pasha
Novel N-terminal tagged tetra-peptides were synthesized which showed potent antibacterial activity, protease stability and cell selective membrane destabilizing mode of action.
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Evaluation of two cyclic di-peptides as inhibitors of CCL2 induced chemotaxis

Med. Chem. Commun., 2013, 4,860-864
DOI: 10.1039/C3MD00043E, Concise Article

Mahsa Saleki, Neil Colgin, John A. Kirby, Steven L. Cobb, Simi Ali
Monocyte chemoattractant protein (CCL2) plays a major role in the recruitment of monocytes during inflammation.
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Synthesis and trypanocidal action of new adamantane substituted imidazolines

Med. Chem. Commun., 2013, 4,856-859
DOI: 10.1039/C3MD00081H, Concise Article

Ana Koperniku, Ioannis Papanastasiou, George B. Foscolos, Andrew Tsotinis, Martin C. Taylor, John M. Kelly
Introduction of the hydrophobic substituents cyclopentyl, cyclohexyl and phenyl into adamantane imidazolines was accomplished with the synthesis of compounds 4.
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Identification of fluorescent ruthenium complexes containing imidazole derivatives as a new class of apoptosis inducers by living cell real-time imaging

Med. Chem. Commun., 2013, 4,865-869
DOI: 10.1039/C3MD20237B, Concise Article

Yanan Liu, Tianfeng Chen, Jie Liu, Yum-Shing Wong
Chemical properties of metal complexes render them exciting scaffolds for the design of synthetic compounds with novel bioactivities.
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A bivalent ligand targeting the putative mu opioid receptor and chemokine receptor CCR5 heterodimer: binding affinity versus functional activities

Med. Chem. Commun., 2013, 4,847-851
DOI: 10.1039/C3MD00080J, Concise Article

Yunyun Yuan, Christopher K. Arnatt, Nazira El-Hage, Seth M. Dever, Joanna C. Jacob, Dana E. Selley, Kurt F. Hauser, Yan Zhang
A bivalent ligand targets the putative MOR-CCR5 heterodimer during the HIV-1 invasion process in CNS.
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Radiosynthesis and characterization of astemizole derivatives as lead compounds toward PET imaging of [small tau]-pathology

Med. Chem. Commun., 2013, 4,852-855
DOI: 10.1039/C3MD00017F, Concise Article

Patrick J. Riss, Laurent Brichard, Valentina Ferrari, David J. Williamson, Tim D. Fryer, Young T. Hong, Jean-Claude Baron, Franklin I. Aigbirhio
Synthesis, radiosynthesis, in vitro binding to synthetic tau fibrils and in vivo PET imaging with a novel candidate radiotracer for tau-pathology are described.
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N-substituted sultam carboxylic acids as novel glycogen synthase activators

Med. Chem. Commun., 2013, 4,833-838
DOI: 10.1039/C3MD00053B, Concise Article

Yimin Qian, David R. Bolin, Karin Conde-Knape, Paul Gillespie, Stuart Hayden, Kuo-Sen Huang, Mei Liu, Andree R. Olivier, Yonglin Ren, Joseph Sergi, Qing Xiang, Lin Yi, Weiya Yun, Xiaolei Zhang
We discovered a novel class of N-substituted sultam carboxylic acids as potent glycogen synthase activators with cellular activity and oral bioavailability.
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Synthesis, activity and metabolic stability of non-ribose containing inhibitors of histone methyltransferase DOT1L

Med. Chem. Commun., 2013, 4,822-826
DOI: 10.1039/C3MD00021D, Concise Article

Lisheng Deng, Li Zhang, Yuan Yao, Cong Wang, Michele S. Redell, Shuo Dong, Yongcheng Song
A metabolically stable, cyclopentane-containing inhibitor of histone3-lysine79 methyltransferase DOT1L was efficiently synthesized.
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Design, synthesis and biological evaluation of novel ligustrazinylated derivatives as potent cardiovascular agents

Med. Chem. Commun., 2013, 4,827-832
DOI: 10.1039/C3MD20352B, Concise Article

Hongfei Chen, Guoning Li, Peng Zhan, Xiuli Guo, Qian Ding, Shouxun Wang, Xinyong Liu
A series of novel ligustrazinylated derivatives was designed, synthesized and evaluated for their platelet aggregation inhibition and protective effect on injured ECV-304 cells.
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Synthesis, cytotoxicity and hDHFR inhibition studies of 2H-pyrido[1,2-a]pyrimidin-2-ones

Med. Chem. Commun., 2013, 4,817-821
DOI: 10.1039/C3MD00013C, Concise Article

Sreevani Rapolu, Manjula Alla, Roopa Jones Ganji, Venkateshwarlu Saddanapu, Chandan Kishor, Vittal Rao Bommena, Anthony Addlagatta
A series of 2H-pyrido[1,2-a]pyrimidin-2-ones was synthesized using an eco-friendly protocol. Cytotoxicity screening and hDHFR inhibition studies disclosed their potency.
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Berberine azoles as antimicrobial agents: synthesis, biological evaluation and their interactions with human serum albumin

Med. Chem. Commun., 2013, 4,839-846
DOI: 10.1039/C3MD00032J, Concise Article

Shao-Lin Zhang, Juan-Juan Chang, Guri L. V. Damu, Rong-Xia Geng, Cheng-He Zhou
Binding behaviors of the synthesized berberine azoles to human serum albumin were investigated by spectroscopic and molecular docking methods.
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Discovery of novel pyridazinylthioacetamides as potent HIV-1 NNRTIs using a structure-based bioisosterism approach

Med. Chem. Commun., 2013, 4,810-816
DOI: 10.1039/C3MD00028A, Concise Article

Yu'ning Song, Peng Zhan, Dongwei Kang, Xiao Li, Ye Tian, Zhenyu Li, Xuwang Chen, Wenmin Chen, Christophe Pannecouque, Erik De Clercq, Xinyong Liu
We describe the identification of pyridazinylthioacetamides as novel NNRTIs by structure-based bioisosterism approach.
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2P2Ichem: focused chemical libraries dedicated to orthosteric modulation of protein-protein interactions

Med. Chem. Commun., 2013, 4,797-809
DOI: 10.1039/C3MD00018D, Concise Article

Veronique Hamon, Jean Michel Brunel, Sebastien Combes, Marie Jeanne Basse, Philippe Roche, Xavier Morelli
Design of focused chemical libraries dedicated to protein-protein interaction targets.
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Development of a diketopiperazine-forming dipeptidyl Gly-Pro spacer for preparation of an antibody-drug conjugate

Med. Chem. Commun., 2013, 4,792-796
DOI: 10.1039/C3MD00075C, Concise Article

Shino Manabe, Hikaru Machida, Yoshiyuki Aihara, Masahiro Yasunaga, Yukishige Ito, Yasuhiro Matsumura
We developed a novel diketopiperazine-forming dipeptidyl spacer aimed at application in antibody-drug conjugates.
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Polyhydroxylated pyrrolidine and 2-oxapyrrolizidine as glycosidase inhibitors

Med. Chem. Commun., 2013, 4,783-791
DOI: 10.1039/C3MD00033H, Concise Article

Jen-Tsung Wang, Ting-Chien Lin, Ying-Hsuan Chen, Chun-Hung Lin, Jim-Min Fang
Azasugar 1 and 3-oxapyrrolizidine 5 are prepared from D-serine and act as competitive inhibitors against [small beta]-glucosidase and [small alpha]-galactosidase, respectively.
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Antimicrobial medical sutures with caffeic acid phenethyl ester and their in vitro/in vivo biological assessment

Med. Chem. Commun., 2013, 4,777-782
DOI: 10.1039/C2MD20289A, Concise Article

Hye Sun Lee, Soo Youn Lee, So Hyun Park, Jin Hyung Lee, Sang Kook Ahn, Young Mook Choi, Doo Jin Choi, Jeong Ho Chang
In vitro and in vivo assessment of antimicrobial and biodegradable CAPE-loaded PLGA sutures were achieved by antimicrobial assessment including the maximization of their antimicrobial effect against Staphylococcus aureus.
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Development of new N-arylbenzamides as STAT3 dimerization inhibitors

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD20323A, Concise Article

Murali K. Urlam, Roberta Pireddu, Yiyu Ge, Xiaolei Zhang, Ying Sun, Harshani R. Lawrence, Wayne C. Guida, Said M. Sebti, Nicholas J. Lawrence
The O-tosylsalicylamide S3I-201 (10) was used as a starting point for design and synthesis of novel STAT-3 dimerization inhibitors with improved drug-like qualities.
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Design, synthesis and biological evaluation of novel indano- and thiaindano-pyrazoles with potential interest for Alzheimer's disease

Med. Chem. Commun., 2013, Advance Article
DOI: 10.1039/C3MD00041A, Concise Article

David Genest, Christophe Rochais, Cedric Lecoutey, Jana Sopkova-de Oliveira Santos, Celine Ballandonne, Sabrina Butt-Gueulle, Remi Legay, Marc Since, Patrick Dallemagne
The synthesis of eighteen novel (thia)indanopyrazole derivatives was achieved starting from amino(thia)indanones.
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