Archive for the ‘Themed Issues’ Category

Membrane Transporters: Solute Carriers themed issue launched

MedChemComm is delighted to announce a high-profile themed issue on Membrane Transporters, focussing on solute carriers (SLCs). The Guest Editors for this issue are Professor Matthias A. Hediger (University of Bern, Switzerland) and Dr David Hepworth (Pfizer, Cambridge, USA).

Deadline for Submission: December 14 2015

Please e-mail the Editorial Office if you are interested in contributing an article.

Manuscripts can be submitted using the Royal Society of Chemistry’s online article submission service. Please clearly state that the manuscript is submitted for the themed issue on Membrane Transporters: Solute Carriers.

The level of quality of this issue will be high, and all manuscripts will undergo the journal’s normal peer review process.

Scope

Metabolic homeostasis within cells requires strict control over the import and export of metabolites, nutrients and ions across membranes. Polar chemical species such as these have negligible ability to cross phospholipid membranes by simple diffusion and instead require highly regulated transport proteins to control their movement. The largest class of transport proteins is the solute carrier series (www.bioparadigms.org) and it is on this superfamily that this special issue of MedChemComm will focus.

These proteins are of great interest for basic academic research, but beyond that they are of central importance in a number of areas of applied science: as drug targets, as controllers of drug disposition and pharmacokinetics, and as the cause of drug toxicity.

Known SLC drug targets include:

  • The monoamine transporter family which contains the serotonin transporter (SLC6A4) target of the highly important SSRI drug class
  • SLC5A2 (SGLT2), an important new anti-diabetic target to block renal glucose reabsorption
  • Sodium chloride transporters (SLC12 family) – the targets of loop and thiazide diuretics

SLCs important in drug pharmacokinetics and disposition include

  • The OATP (SLCO) and OAT (SLC22) family  of anion transport
  • The OCT (SLC22) family of cation transport
  • The SLC47 multidrug and toxin extrusion family

SLCs important in drug toxicity include the thiamine transporter SLC19A2

All areas of research where the chemical sciences have impacted the study of the SLC superfamily will be considered for inclusion in this themed issue. Examples include, but are not limited to:

  • Medicinal chemistry and molecular probe design against these target families
  • Chemical biology approaches to allow for detailed study of these protein classes including physiological roles, disease mechanisms, etc.
  • Structural biology and biophysics of integral membrane proteins as relevant to ligand design and/or chemical biology
  • Molecular modelling that has enabled drug and probe design
  • The impact of transporters on drug disposition and pharmacokinetics – with a particular interest in structure activity relationships for such transport
  • The study of toxins and venoms which act through these target classes
  • Novel screening methodologies that allow the identification of new inhibitors, modulators and substrates of this protein class
  • The application of new cell biology techniques such as gene-editing, silencing and haploid genetic approaches that allow the study of chemical agents acting via these target families
  • Systems biology approaches to the study of chemical modulators and substrates of membrane transport proteins

The issue will consist of a series of research articles and reviews from prominent scientists who are committed to applying excellence in ion channels and membrane transporter research toward the treatment of human diseases, combining breakthroughs in both basic science and applied science, such as drug discovery.

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Antimicrobial Resistance Article Collection

We are delighted to share with you a collection of research papers, review articles and books on the topic of antimicrobial resistance (AMR). Warnings about the threat of antibiotic resistance, and more broadly AMR, to human health, global food production and economic prosperity are receiving increased media interest. By 2050, it is estimated that without coordinated action, 10 million people could die from previously curable illnesses.

© iStock

“At the end of this month, the World Health Organisation (WHO) will present their draft global action plan on AMR at the 68th World Health Assembly in Geneva, it is timely to consider the importance of chemistry in tackling antimicrobial resistance,” comments Professor Sylvie Garneau-Tsodikova, Editorial Board member of MedChemComm “This collection showcases the essential contributions of chemical science to understanding antibiotic resistance, developing new treatments, diagnostics and mitigations strategies to tackle this global threat.”

“The chemical sciences play a pivotal role in a sustainable and prosperous future” says Dominic Tildesley, President of the Royal Society of Chemistry “whether it’s developing new antibiotics to combat infection, converting waste to energy, or developing efficient solar energy cells, chemists are designing and applying tomorrow’s technologies”.

All articles are freely available until 18th June. All books included here have their first chapter free to read.

Learn more about our work to support the chemical sciences community working on solutions in climate change, energy, food, health and water.

Having trouble acessing the articles? Remeber to login in to you free personal account to see all our free content.
Don’t have a free account? It’s quick and easy to create one now.


Why is it important to address AMR?

Thomas Fleming outlines the role of chemistry in tackling antibiotic resistance as part of our recent chemistry in health video competition Beating the Superbugs – avoiding an antibiotic apocalypse – a public panel discussion chaired by Michael Moseley, science journalist and TV presenter,  with scientists and policy makers to discuss the challenges and possible solutions to addressing AMR.

Design & synthesis of new antimicrobials


Reviews and Perspectives:

Plants as sources of new antimicrobials and resistance-modifying agents
Ana Cristina Abreu, Andrew J. McBain and Manuel Simões
Nat. Prod. Rep., DOI: 10.1039/C2NP20035J, Review Article

Antibiotics from myxobacteria
Till F. Schäberle, Friederike Lohr, Alexander Schmitz and Gabriele M. König
Nat. Prod. Rep., DOI: 10.1039/C4NP00011K, Review Article

Glycopeptide dendrimers as Pseudomonas aeruginosa biofilm inhibitors
Jean-Louis Reymond, Myriam Bergmann and Tamis Darbre
Chem. Soc. Rev., DOI: 10.1039/C3CS35504G, Review Article

Dithiolopyrrolones: biosynthesis, synthesis, and activity of a unique class of disulfide-containing antibiotics
Bo Li, Walter J. Wever, Christopher T. Walsh and Albert A. Bowers
Nat. Prod. Rep., DOI: 10.1039/C3NP70106A, Review Article

Ruthenium complexes as antimicrobial agents
Fangfei Li, J. Grant Collins and F. Richard Keene
Chem. Soc. Rev., DOI: 10.1039/C4CS00343H, Review Article

AApeptides as a new class of antimicrobial agents
Youhong Niu, Haifan Wu, Yaqiong Li, Yaogang Hu, Shruti Padhee, Qi Li, Chuanhai Cao and Jianfeng Cai
Org. Biomol. Chem., DOI: 10.1039/C3OB40444G, Perspective

Benzyl-substituted metallocarbene antibiotics and anticancer drugs
F. Hackenberg and M. Tacke
Dalton Trans., DOI: 10.1039/C4DT00624K, Perspective

Siderophore-dependent iron uptake systems as gates for antibiotic Trojan horse strategies against Pseudomonas aeruginosa
Gaëtan L. A. Mislin and Isabelle J. Schalk
Metallomics, DOI: 10.1039/C3MT00359K, Minireview

Design and synthesis of membrane-targeting antibiotics: from peptides- to aminosugar-based antimicrobial cationic amphiphiles
Ido M. Herzog and Micha Fridman
Med. Chem. Commun., DOI: 10.1039/C4MD00012A, Review Article


Original research articles:

Synthesis of antimicrobial cyclodextrins bearing polyarylamino and polyalkylamino groups via click chemistry for bacterial membrane disruption
Hatsuo Yamamura, Yuuki Sugiyama, Kensuke Murata, Takanori Yokoi, Ryuji Kurata, Atsushi Miyagawa, Kenji Sakamoto, Keiko Komagoe, Tsuyoshi Inoue and Takashi Katsu
Chem. Commun., DOI: 10.1039/C3CC49543D, Communication

Phenazine antibiotic inspired discovery of potent bromophenazine antibacterial agents against Staphylococcus aureus and Staphylococcus epidermidis
Nicholas V. Borrero, Fang Bai, Cristian Perez, Benjamin Q. Duong, James R. Rocca, Shouguang Jin and Robert W. Huigens III
Org. Biomol. Chem., DOI: 10.1039/C3OB42416B, Communication

Polymers with tunable side-chain amphiphilicity as non-hemolytic antibacterial agents
Divakara S. S. M. Uppu, Padma Akkapeddi, Goutham B. Manjunath, Venkateswarlu Yarlagadda, Jiaul Hoque and Jayanta Haldar
Chem. Commun., DOI: 10.1039/C3CC43751E, Communication

Mechanism of Action of the Uridyl Peptide Antibiotics: An Unexpected Link to a Protein-Protein Interaction Site in Translocase MraY
Timothy Bugg, Maria Rodolis, Agnes Mihalyi, Christian Ducho, Kornelia Eitel, Bertolt Gust and Rebecca Jane Miriam Goss
Chem. Commun., DOI: 10.1039/C4CC06516F, Communication

Tailored lysozyme–ZnO nanoparticle conjugates as nanoantibiotics
Nirmalya Tripathy, Rafiq Ahmad, Seung Hyuck Bang, Jiho Min and Yoon-Bong Hahn
Chem. Commun., DOI: 10.1039/C4CC03712J, Communication

Inhibitors of bacterial tubulin target bacterial membranes in vivo
Marie H. Foss, Ye-Jin Eun, Charles I. Grove, Daniel A. Pauw, Nohemy A. Sorto, Jarred W. Rensvold, David J. Pagliarini, Jared T. Shaw and Douglas B. Weibel
Med. Chem. Commun., DOI: 10.1039/C2MD20127E, Concise Article

A structure activity-relationship study of the bacterial signal molecule HHQ reveals swarming motility inhibition in Bacillus atrophaeus
F. Jerry Reen, Rachel Shanahan, Rafael Cano, Fergal O’Gara and Gerard P. McGlacken
Org. Biomol. Chem., DOI: 10.1039/C5OB00315F, Paper

An organometallic structure-activity relationship study reveals the essential role of a Re(CO)3 moiety in the activity against gram-positive pathogens including MRSA
Malay Patra, Michaela Wenzel, Pascal Prochnow, Vanessa Pierroz, Gilles Gasser, Julia E. Bandow and Nils Metzler-Nolte
Chem. Sci., DOI: 10.1039/C4SC02709D, Edge Article

Non-classical β-carbonic anhydrase inhibitors-towards novel anti-mycobacterials
Natascha von Gnielinski, Lisa Nienaber, Lyndel Mason, Samantha Ellis, James A. Triccas, Rohan A. Davis and Andreas Hofmann
Med. Chem. Commun., DOI: 10.1039/C4MD00310A, Concise Article

Indole-based novel small molecules for the modulation of bacterial signalling pathways
Nripendra Nath Biswas, Samuel K. Kutty, Nicolas Barraud, George M. Iskander, Renate Griffith, Scott A. Rice, Mark Willcox, David StC. Black and Naresh Kumar
Org. Biomol. Chem., DOI: 10.1039/C4OB02096K, Paper

Synthesis, antiribosomal and antibacterial activity of 4′-O-glycopyranosyl paromomycin aminoglycoside antibiotics
Weiwei Chen, Takahiko Matsushita, Dimitri Shcherbakov, Heithem Boukari, Andrea Vasella, Erik C. Böttger and David Crich
Med. Chem. Commun., DOI: 10.1039/C4MD00119B, Concise Article

Antibacterial activity of adamantyl substituted cyclohexane diamine derivatives against methicillin resistant Staphylococcus aureus and Mycobacterium tuberculosis
Beena, Deepak Kumar, Widuranga Kumbukgolla, Sampath Jayaweera, MaiAnn Bailey, Torey Alling, Juliane Ollinger, Tanya Parish and Diwan S. Rawat
RSC Adv., DOI: 10.1039/C4RA00224E, Paper

N-Substituted 2-aminoimidazole inhibitors of MRSA biofilm formation accessed through direct 1,3-bis(tert-butoxycarbonyl)guanidine cyclization
Andrew A. Yeagley, Zhaoming Su, Kára D. McCullough, Roberta J. Worthington and Christian Melander
Org. Biomol. Chem., DOI: 10.1039/C2OB26469B, Paper

Development of ruthenium(II) complexes as topical antibiotics against methicillin resistant Staphylococcus aureus
P.-L. Lam, G.-L. Lu, K.-M. Hon, K.-W. Lee, C.-L. Ho, X. Wang, J. C.-O. Tang, K.-H. Lam, R. S.-M. Wong, S. H.-L. Kok, Z.-X. Bian, H. Li, K. K.-H. Lee, R. Gambari, C.-H. Chui and W.-Y. Wong
Dalton Trans., DOI: 10.1039/C3DT52879K, Paper

Synthesis and biological activity of novel bis-indole inhibitors of bacterial transcription initiation complex formation
Marcin Mielczarek, Ruth V. Devakaram, Cong Ma, Xiao Yang, Hakan Kandemir, Bambang Purwono, David StC. Black, Renate Griffith, Peter J. Lewis and Naresh Kumar
Org. Biomol. Chem., DOI: 10.1039/C4OB00460D, Paper

Potent growth inhibitory activity of (±)-platencin towards multi-drug-resistant and extensively drug-resistant Mycobacterium tuberculosis
Gamal A. I. Moustafa, Shoji Nojima, Yoshi Yamano, Akio Aono, Masayoshi Arai, Satoshi Mitarai, Tetsuaki Tanaka and Takehiko Yoshimitsu
Med. Chem. Commun., DOI: 10.1039/C3MD00016H, Concise Article

Thiazole-based aminopyrimidines and N-phenylpyrazolines as potent antimicrobial agents: synthesis and biological evaluation
Konstantinos Liaras, Athina Geronikaki, Jasmina Glamočlija, Ana Ćirić and Marina Soković
Med. Chem. Commun., DOI: 10.1039/C4MD00124A, Concise Article

Chlorido-containing ruthenium(II) and iridium(III) complexes as antimicrobial agents
Mallesh Pandrala, Fangfei Li, Marshall Feterl, Yanyan Mulyana, Jeffrey M. Warner, Lynne Wallace, F. Richard Keene and J. Grant Collins
Dalton Trans., DOI: 10.1039/C3DT32775B, Paper

Highly active antibacterial ferrocenoylated or ruthenocenoylated Arg-Trp peptides can be discovered by an L-to-D substitution scan
H. Bauke Albada, Pascal Prochnow, Sandra Bobersky, Julia E. Bandow and Nils Metzler-Nolte
Chem. Sci., DOI: 10.1039/C4SC01822B, Edge Article


Infection prevention and alternatives to address AMR


Books and Reviews:

Polymeric Materials with Antimicrobial Activity: From Synthesis to Applications
Alexandra Muñoz-Bonilla (Editor), María Cerrada (Editor), Marta Fernández-García (Editor)
ISBN (print): 978-1-84973-807-1, Copyright: 2013

Silver in Healthcare: Its Antimicrobial Efficacy and Safety in Use
Alan B. G. Lansdown (Author)
ISBN (print): 978-1-84973-006-8, Copyright: 2010

Photodynamic Inactivation of Microbial Pathogens: Medical and Environmental Applications
Michael R Hamblin (Editor), Giulio Jori (Editor)
ISBN (print): 978-1-84973-144-7, Copyright: 2011

Towards bacterial adhesion-based therapeutics and detection methods
Núria Parera Pera and Roland J. Pieters
Med. Chem. Commun., DOI: 10.1039/C3MD00346A, Review Article

Superhydrophobic surfaces for the reduction of bacterial adhesion
Xiaoxue Zhang, Ling Wang and Erkki Levänen
RSC Adv., DOI: 10.1039/C3RA40497H, Review Article

Nanosilver-based antibacterial drugs and devices: Mechanisms, methodological drawbacks, and guidelines
Loris Rizzello and Pier Paolo Pompa
Chem. Soc. Rev., DOI: 10.1039/C3CS60218D, Review Article


Original research articles:

Antimicrobial nanotechnology: its potential for the effective management of microbial drug resistance and implications for research needs in microbial nanotoxicology
Deborah M. Aruguete, Bojeong Kim, Michael F. Hochella, Yanjun Ma, Yingwen Cheng, Andy Hoegh, Jie Liu and Amy Pruden
Environ. Sci.: Processes Impacts, DOI: 10.1039/C2EM30692A, Critical Review

The promotion of antimicrobial activity on silicon substrates using a “click” immobilized short peptide
Lin Wang, Junjian Chen, Lin Shi, Zhifeng Shi, Li Ren and Yingjun Wang
Chem. Commun., DOI: 10.1039/C3CC47922F, Communication

An efficient strategy to achieve hydrophilic polymeric silver(I) materials with exceptional antibacterial activity
Sheng-Chun Chen, Zhi-Hui Zhang, Qun Chen, Li-Qun Wang, Juan Xu, Ming-Yang He, Miao Du, Xiao-Ping Yang and Richard A. Jones
Chem. Commun., DOI: 10.1039/C2CC36538C, Communication

Silver nanoparticle-embedded polymersome nanocarriers for the treatment of antibiotic-resistant infections
Benjamin M. Geilich, Anne L. van de Ven, Gloria L. Singleton, Liuda J. Sepúlveda, Srinivas Sridhar and Thomas J. Webster
Nanoscale, DOI: 10.1039/C4NR05823B, Paper

Antibacterial polymeric nanostructures for biomedical applications
Jing Chen, Fangyingkai Wang, Qiuming Liu and Jianzhong Du
Chem. Commun., DOI: 10.1039/C4CC03001J, Feature Article

Magnetic hybrid colloids decorated with Ag nanoparticles bite away bacteria and chemisorb viruses
Hye Hun Park, SungJun Park, GwangPyo Ko and Kyoungja Woo
J. Mater. Chem. B, DOI: 10.1039/C3TB20311E, Paper

Covalent attachment of multilayers (CAM): a platform for pH switchable antimicrobial and anticoagulant polymeric surfaces
Heather A. Pearson, Joseph M. Andrie and Marek W. Urban
Biomater. Sci., DOI: 10.1039/C3BM60238A, Paper

Multi-scale strategy to eradicate Pseudomonas aeruginosa on surfaces using solid lipid nanoparticles loaded with free fatty acids
Erik N. Taylor, Kim M. Kummer, Deepti Dyondi, Thomas J. Webster and Rinti Banerjee
Nanoscale, DOI: 10.1039/C3NR04270G, Paper

Bio-inspired resin acid-derived materials as anti-bacterial resistance agents with unexpected activities
Mitra S. Ganewatta, Yung Pin Chen, Jifu Wang, Jihua Zhou, Jerry Ebalunode, Mitzi Nagarkatti, Alan W. Decho and Chuanbing Tang
Chem. Sci., 2014, DOI: 10.1039/C4SC00034J, Edge Article

Antibacterial activity of Ionic Liquids based on ampicillin against resistant bacteria
Ricardo Ferraz, Vânia Teixeira, Débora Rodrigues, Rúben Fernandes, Cristina Prudêncio, João Paulo Noronha, Željko Petrovski and Luís C. Branco
RSC Adv., DOI: 10.1039/C3RA44286A, Paper

The surface charge of anti-bacterial coatings alters motility and biofilm architecture
Olena Rzhepishevska, Shoghik Hakobyan, Rohit Ruhal, Julien Gautrot, David Barbero and Madeleine Ramstedt
Biomater. Sci., DOI: 10.1039/C3BM00197K, Paper

Studies of the drug resistance response of sensitive and drug-resistant strains in a microfluidic system
Xiangdan Jiang, Yu Kang, Xingjie Pan, Jun Yu, Qi Ouyang and Chunxiong Luo
Integr. Biol., DOI: 10.1039/C3IB40164B, Paper

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Antibiotic Resistance themed issue launched

We are pleased to announce an upcoming MedChemComm themed issue on Antibiotic Resistance. The Guest Editors for this issue are Professor Sylvie Garneau-Tsodikova (University of Kentucky, USA) and Professor Gerry Wright (McMaster University, Canada).

The scope of this issue is broad and encompasses, the mechanism of antibiotic resistance; discovery and development of novel antimicrobial agents; novel combination therapy; mechanism of action of novel antibiotics, and any other methods towards gaining a better understanding as well as combating bacterial infection and resistance to known antibiotics.

The deadline for submission is 18 August 2015.

Please e-mail the Editorial Office if you are interested in contributing an article.

Manuscripts can be submitted using the Royal Society of Chemistry’s online article submission service. Please clearly state that the manuscript is submitted for the themed issue on Antibiotic Resistance.

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MedChemComm call for papers: Epigenetics themed issue

MedChemComm themed issue: Epigenetics

Guest Editors: Dr Mark Bunnage (Pfizer) and Prof. James E. Bradner (Harvard Medical School)

Submission Deadline: 16th June 2014

Submissions are now open for a high-profile themed issue on Epigenetics. The scope of the issue covers all areas of epigenetics within medicinal chemistry.

New research in MedChemComm is published as Concise Articles: flexible articles that have no strict page limits or formatting requirements. Manuscripts can be submitted in any reasonable format using our submission system. Template is not required. Please indicate that it is for the Epigenetics themed issue in the comments to the editor field. The level of quality of this issue will be high, and all manuscripts will undergo the journal’s normal peer review process.

The deadline for submissions to the themed issue is 16th June 2014, although submissions before this date are of course welcomed.

If you would like to contribute to this issue please contact the Editorial Office.

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A Focus On Computer-Aided Drug Discovery

A recent workshop on the role of computer aided drug discovery was jointly held by the Royal Society of Chemistry and the Biochemical Society with the aim of aiding collaborations between biological scientists and computational chemists.

Following this workshop we have brought together a collection of articles and books that highlight recent research on computer-aided drug discovery and related areas. Below is a slection from across the Royal Society of Chemistry and you can also find a collection of articles from the Biochemical Society HERE…

All of the Communications, Papers and Reviews below are free to access until 7 February 2014.

Books
(PDFs of the front matter, table of contents and first chapter are free to view.)

Drug Design Strategies: Quantitative ApproachesPhysico-Chemical and Computational Approaches to Drug Discovery
Editors: Javier Luque, Xavier Barril

Drug Design Strategies
Editors: David J Livingstone, Andrew M Davis

Innovations in Biomolecular Modeling and Simulations: Volume 2:

Chapter 11 – Structure-based Design Technology CONTOUR and its Application to Drug Discovery
Zhijie Liu, Peter Lindblom, David A. Claremon and Suresh B. Singh

Chapter 12 – Molecular Simulation in Computer-aided Drug Design: Algorithms and Applications
Robert V. Swift and Rommie E. Amaro

Chapter 13– Computer-aided Drug Discovery: Two Antiviral Drugs for HIV/AIDS
J. Andrew McCammon

G Protein-Coupled Receptors: From Structure to Function:

Chapter 18 – Structure-based Virtual Screening for Ligands of G Protein-coupled Receptors
Stefano Costanzi

Reviews

Informatic strategies for the discovery of polyketides and nonribosomal peptides
Chad Johnston, Ashraf Ibrahim and Nathan Magarvey
Med. Chem. Commun., 2012, DOI: 10.1039/C2MD20120H, Review Article

Molecular docking for virtual screening of natural product databases
Dik-Lung Ma, Daniel Shiu-Hin Chan and Chung-Hang Leung
Chem. Sci., 2011, DOI: 10.1039/C1SC00152C, Minireview

Approaches to discover non-ATP site kinase inhibitors
Lori Krim Gavrin and Eddine Saiah
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20180A, Review Article

Drug repositioning by structure-based virtual screening
Dik-Lung Ma, Daniel Shiu-Hin Chan and Chung-Hang Leung
Chem. Soc. Rev., 2013, DOI: 10.1039/C2CS35357A, Review Article

Selective inhibition of the unfolded protein response: targeting catalytic sites for Schiff base modification
Susana M. Tomasio, Heather P. Harding, David Ron, Benedict C. S. Cross and Peter J. Bond
Mol. BioSyst., 2013, DOI: 10.1039/C3MB70234K, Review Article

Network-based drug repositioning
Zikai Wu, Yong Wang and Luonan Chen
Mol. BioSyst., 2013, DOI: 10.1039/C3MB25382A, Review Article


Communications and Papers

Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein–protein interactions
Philipp Thiel, Lars Röglin, Nicole Meissner, Sven Hennig, Oliver Kohlbacher and Christian Ottmann
Chem. Commun., 2013, DOI: 10.1039/C3CC44612C, Communication

Plugging the explicit σ-holes in molecular docking
Michal Kolář, Pavel Hobza and Agnieszka K. Bronowska
Chem. Commun., 2013, DOI: 10.1039/C2CC37584B, Communication

Fragments to link. A multiple docking strategy for second site binders
Márton Vass and György M. Keserű
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20267K, Concise Article

A rapid identification of hit molecules for target proteins via physico-chemical descriptors
Goutam Mukherjee and B. Jayaram
Phys. Chem. Chem. Phys., 2013, DOI: 10.1039/C3CP44697B, Paper

Discovery of novel inhibitors for human farnesyltransferase (hFTase) via structure-based virtual screening
Xiaojuan Yu, Xue Zhao, Lili Zhu, Chuanxin Zou, Xiaofeng Liu, Zhenjiang Zhao, Jin Huang and Honglin Li
Med. Chem. Commun., 2013,DOI: 10.1039/C3MD00058C, Concise Article

Prediction of chemical–protein interactions: multitarget-QSAR versus computational chemogenomic methods
Feixiong Cheng, Yadi Zhou, Jie Li, Weihua Li, Guixia Liu and Yun Tang
Mol. BioSyst., 2012, DOI: 10.1039/C2MB25110H, Paper

Identification of novel inhibitors of p53–MDM2 interaction facilitated by pharmacophore-based virtual screening combining molecular docking strategy
Weisi Wang, Xiaolei Zhu, Xueqin Hong, Lin Zheng, Hong Zhu and Yongzhou Hu
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20208E, Concise Article

Predicting cancer drug mechanisms of action using molecular network signatures
Justin R. Pritchard, Peter M. Bruno, Michael T. Hemann and Douglas A. Lauffenburger
Mol. BioSyst., 2013, DOI: 10.1039/C2MB25459J, Paper

Prospective use of molecular field points in ligand-based virtual screening: efficient identification of new reversible Cdc25 inhibitors
James C. Collins, Alan Armstrong, Kathryn L. Chapman, Hayley C. Cordingley, Albert A. Jaxa-Chamiec, Katie E. Judd, David J. Mann, Katherine A. Scott, Catherine J. Tralau-Stewart and Caroline M. R. Low
Med. Chem. Commun., 2013, DOI: 10.1039/C3MD00047H, Concise Article

Discovery of Rho-kinase inhibitors by docking-based virtual screening
Mingyun Shen, Huidong Yu, Youyong Li, Pixu Li, Peichen Pan, Shunye Zhou, Liling Zhang, Shang Li, Simon Ming-Yuen Lee and Tingjun Hou
Mol. BioSyst., 2013, DOI: 10.1039/C3MB00016H, Paper

Prediction of adverse drug reactions by a network based external link prediction method
Jiao Lin, Qifan Kuang, Yizhou Li, Yongqing Zhang, Jing Sun, Zhanling Ding and Menglong Li
Anal. Methods, 2013, DOI: 10.1039/C3AY41290C, Paper

Targeting the inactive conformation of protein kinases: computational screening based on ligand conformation
Pascal Bonnet, Daniel Mucs and Richard A. Bryce
Med. Chem. Commun., 2012, DOI: 10.1039/C1MD00256B, Concise Article

Structure-oriented bioinformatic approach exploring histidine-rich clusters in proteins
Shujian Cun, Yau-Tsz Lai, Yuen-Yan Chang and Hongzhe Sun
Metallomics, 2013, DOI: 10.1039/C3MT00026E, Concise Article

Rational design of small modified peptides as ACE inhibitors
Daniel G. Silva, Matheus P. Freitas, Elaine F. F. da Cunha, Teodorico C. Ramalho and Cleiton A. Nunes
Med. Chem. Commun., 2012, DOI: 10.1039/C2MD20214J, Concise Article

Development of a novel class of B-RafV600E-selective inhibitors through virtual screening and hierarchical hit optimization
Xiangqian Kong, Jie Qin, Zeng Li, Adina Vultur, Linjiang Tong, Enguang Feng, Geena Rajan, Shien Liu, Junyan Lu, Zhongjie Liang, Mingyue Zheng, Weiliang Zhu, Hualiang Jiang, Meenhard Herlyn, Hong Liu, Ronen Marmorstein and Cheng Luo
Org. Biomol. Chem., 2012, DOI: 10.1039/C2OB26081F, Paper

Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations
Xiaoqin Huang, Daquan Gao and Chang-Guo Zhan
Org. Biomol. Chem., 2011, DOI: 10.1039/C0OB00972E, Paper

Structure determinants of indolin-2-on-3-spirothiazolidinones as MptpB inhibitors: An in silico study
Yinfeng Yang, Jinghui Wang, Yan Li, Wei Xiao, Zhenzhong Wang, Jingxiao Zhang, Weimin Gao, Shuwei Zhang and Ling Yang
Soft Matter, 2013, DOI: 10.1039/C3SM51995C, Paper

Synthesis of novel PPARα/γ dual agonists as potential drugs for the treatment of the metabolic syndrome and diabetes type II designed using a new de novo design program PROTOBUILD
Yushma Bhurruth-Alcor, Therese Røst, Michael R. Jorgensen, Christos Kontogiorgis, Jon Skorve, Robert G. Cooper, Joseph M. Sheridan, William D. O. Hamilton, Jonathan R. Heal, Rolf K. Berge and Andrew D. Miller
Org. Biomol. Chem., 2011, DOI: 10.1039/C0OB00146E, Paper

Anticancer loading and controlled release of novel water-compatible magnetic nanomaterials as drug delivery agents, coupled to a computational modeling approach
Pierre Dramou, Pengli Zuo, Hua He, Lien Ai Pham-Huy, Wenyue Zou, Deli Xiao, Chuong Pham-Huy and Theophilus Ndorbor
J. Mater. Chem. B, 2013, DOI: 10.1039/C3TB20502A, Paper

An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide
Dmytro V. Dudenko, Jonathan R. Yates, Kenneth D. M. Harris and Steven P. Brown
CrystEngComm, 2013, DOI: 10.1039/C3CE41240G, Paper

Modelling the possible bioactivity of ellagitannin-derived metabolites. In silico tools to evaluate their potential xenoestrogenic behavior
Luca Dellafiora, Pedro Mena, Pietro Cozzini, Furio Brighenti and Daniele Del Rio
Food Funct., 2013,4, DOI: 10.1039/C3FO60117J, Paper

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals
H. C. Stephen Chan, John Kendrick, Marcus A. Neumann and Frank J. J. Leusen
CrystEngComm, 2013, DOI: 10.1039/C3CE40107C, Paper

You may also be interested in the upcoming Faraday Discussion on Molecular Simulations and Visualization in 2014 – Find out more here…

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MedChemComm call for papers: Carbohydrate themed issue

MedChemComm themed issue: Carbohydrates

Guest Editors: Sylvie Garneau-Tsodikova (University of Kentucky, USA) and Timor Baasov (Technion-Israel Institute of Technology, Israel)

Submission Deadline: 28th February 2014

Submissions are now open for a high-profile themed issue on Carbohydrates, due for publication in MedChemComm in summer 2014. The scope of the issue covers all areas of carbohydrate chemistry and biology which are relevant to drug discovery.

New research in MedChemComm is published as Concise Articles: flexible articles that have no strict page limits or formatting requirements. Manuscripts can be submitted in any reasonable format using our submission system. Template is not required. Please indicate that it is for the Carbohydrates themed issue in the comments to the editor field. The level of quality of this issue will be high, and all manuscripts will undergo the journal’s normal peer review process.

The deadline for submissions to the themed issue is 28th February 2014, although submissions before this date are of course welcomed.

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MedChemComm papers in 2013 Cancer Nanotechnology collection

We are pleased to present a web collection of articles from publications across the RSC journal portfolio demonstrating the use of (nano)technology in the diagnosis, imaging and treatment of cancer.

Here are some Med Chem Comm articles in this special cancer nanotechnology collection:

Towards biocompatible nanovalves based on mesoporous silica nanoparticles
Ying-Wei Yang
Med. Chem. Commun., 2011,2, 1033-1049
DOI: 10.1039/C1MD00158B

Silver nanoparticles—the real “silver bullet” in clinical medicine?
Kenneth K. Y. Wong and Xuelai Liu
Med. Chem. Commun., 2010,1, 125-131
DOI: 10.1039/C0MD00069H

Engineering of peglayted camptothecin into core–shell nanomicelles for improving solubility, stability and combination delivery
Haiqing Dong, Chunyan Dong, Yue Feng, Tianbin Ren, Zhonghai Zhang, Lan Li and Yongyong Li  
Med. Chem. Commun., 2012,3, 1555-1561
DOI: 10.1039/C2MD20153D

Hard shell gas-filled contrast enhancement particles for colour Doppler ultrasound imaging of tumors
H. Paul Martinez, Yuko Kono, Sarah L. Blair, Sergio Sandoval, Jessica Wang-Rodriguez, Robert F. Mattrey, Andrew C. Kummel and William C. Trogler
Med. Chem. Commun., 2010,1, 266-270
DOI: 10.1039/C0MD00139B

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Call for papers: Chemical Biology for Target Identification and Validation

MedChemComm themed issue: Chemical Biology for Target Identification and Validation

Guest Editors: Nathanael Gray (Harvard University, USA) and Lyn Jones (Pfizer, Cambridge, USA)

Submission Deadline: 30th September 2013

Submissions are now open for a high-profile themed issue on Chemical Biology for Target Identification and Validation, due for publication in MedChemComm in early 2014. It will receive great exposure and significant promotion.

Scope
Part of MedChemComm’s mission is to publish high level chemistry biology research which enables drug discovery. This special issue will be broad in scope, covering advances in the discovery, development and application of chemical biology to elucidate and validate new therapeutic targets. Relevant topics include (but are not limited to):

  • the use of –omics and imaging technologies
  • immunoprecipitation and affinity chromatography to identify novel targets and therapeutic modalities
  • the creation and development of new techniques to assess target (and off-target) engagement
  • advances in areas such as chemogenomics, microarrays, yeast three hybrid, RNAi and chem/bioinformatics

New research in MedChemComm is published as Concise Articles. This article type encompasses both Communication and Full Paper styles and is generally between 3 and 7 pages in length, but there is no strict page limit.

Manuscripts can be submitted in any reasonable format using our submission system. Template is not required. Please indicate that it is for the Chemical Biology themed issue in the comments to the editor field. The level of quality of this issue will be high, and all manuscripts will undergo the journal’s normal peer review process.

The deadline for submissions to the themed issue is 30th September 2013, although submissions before this date are of course welcomed.

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Drug-target residence time: introducing a web focus

MedChemComm is delighted to present a concise web focus on drug-target residence time.

Koen Augustyns, Professor of Medicinal Chemistry at the University of Antwerp, Belgium, introduces the topic and has hand-picked 3 articles for this spotlight:

‘Analysis of drug-target residence time has begun to play a larger role in drug discovery as suggested by recent literature. For compounds with a slow off rate, long action at the target may render a perfect pharmacokinetic profile unnecessary, and selectivity vs. other targets inhibited only briefly may be more readily achieved. Specific, irreversible inhibition may be considered as the logical extreme for this approach. For other targets or therapeutic areas, other kinetic profiles may be desirable. The topic is timely as indicated by a recently launched Innovative Medicines Initiative project and the organization of several symposia exclusively focusing on this subject. However, there is a real need to build a better understanding in the medicinal chemistry and drug discovery community of the preferred profiles and screening methods for compounds with optimized drug-target residence times.’

In this MedChemComm web focus Georges Vauquelin comments on the determination of drug-target residence time by radioligand binding and functional assays and discusses their physiological relevance. Duncan C. Miller et al. investigate how molecular properties may affect the dissociation kinetics of ligand from its biological target. Finally, Juswinder Singh et al. describe the superiority of a novel EGFR targeted covalent inhibitor over its reversible analogues in overcoming drug resistance.

Interested? Why not read these three articles now:

Determination of drug–receptor residence times by radioligand binding and functional assays: experimental strategies and physiological relevance
Georges Vauquelin
Med. Chem. Commun., 2012,3, 645-651
DOI: 10.1039/C2MD20015E, Review Article

Investigation of the effect of molecular properties on the binding kinetics of a ligand to its biological target
Duncan C. Miller, Graham Lunn, Peter Jones, Yogesh Sabnis, Nichola L. Davies and Paul Driscoll
Med. Chem. Commun., 2012,3, 449-452
DOI: 10.1039/C2MD00270A, Concise Article

Superiority of a novel EGFR targeted covalent inhibitor over its reversible counterpart in overcoming drug resistance
Juswinder Singh, Erica Evans, Margit Hagel, Matthew Labinski, Alex Dubrovskiy, Mariana Nacht, Russell C. Petter, Aravind Prasad, Michael Sheets, Thia St Martin, Robert Tjin Tham Sjin, William Westlin and Zhendong Zhu
Med. Chem. Commun., 2012,3, 780-783
DOI: 10.1039/C2MD20017A, Concise Article

We hope that you find this selection interesting and stimulating to read – and why not submit your latest research in the area today!

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Themed Issue Highlighting New Talent In Medicinal Chemistry Now Published

Welcome to the first issue of MedChemComm of 2013. Join us in taking a look at our successes from the last year and in looking forward to another exciting year for the journal by reading our New Year Editorial.

Not only is this issue the first of a new year it is also our New Talent themed issue, where we showcase the strength of research being carried out by some of tomorrow’s leaders in the field with 36 high quality articles.

This stunning cover (right) highlights the work of Seung Bum Park et al. who have discovered a novel heterobiaryl pyrazolopyridine skeleton as a selective FLT3 inhibitor from phenotype-based viability profiling and hypothesis-driven deconvolution.

Discovery of a highly selective FLT3 kinase inhibitor from phenotypic cell viability profiling
Sanghee Lee, Ala Jo and Seung Bum Park
DOI: 10.1039/C2MD20169K

Stars, stars everywhere, and it’s not just the rising stars featured in this issue that we’re talking about with this cover (left) from Stephen P. Andrews and Benjamin Tehan. Andrews & Tehan review the first example of structure-based drug design with G protein-coupled receptors (GPCRs) thanks to StaR® proteins (stabilised GPCRs), and how this has enabled the identification of a preclinical candidate for the treatment of Parkinson’s disease.

Stabilised G protein-coupled receptors in structure-based drug design: a case study with adenosine A2A receptor

Stephen P. Andrews and Benjamin Tehan
DOI: 10.1039/C2MD20164J

Read it all today by visiting our journal home page.

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