Author Archive

Speed dating for pharmaceuticals

A simple analysis of hydrogen bond strengths finds the best crystallisation partners for drugs, say UK scientists.

The properties of active pharmaceuticals can be altered by crystallising them with an inactive partner molecule in a cocrystal. Finding good cocrystal partners experimentally is time consuming, and current computational methods are laborious as they calculate the crystal structure, atom by atom. Cocrystals could provide new ways to deliver drugs and improve their properties, so the search for them is on.

Hydrogen bonds and other electrostatic interactions influence how molecules interact, and the energies of such gaseous interactions are straightforward to calculate. Chris Hunter and colleagues at the University of Sheffield, UK, University of Barcelona, Spain, and AstraZeneca, UK, assumed that these interactions don’t change in a solid crystal and that the crystal packing is less important than electrostatics. These are controversial assumptions but the calculations based on them work.

Hydrogen bonding

Find out more in Chemistry World and download the full Chemical Science Edge article for free.

Also of interest:
The role of functional group concentration in solvation thermodynamics
Niklaas J. Buurma, Joanne L. Cook, Christopher A. Hunter, Caroline M. R. Low and Jeremy G. Vinter,  Chem. Sci., 2010, 1, 242-246

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Chemical Science Editors among top 100 chemists

David MacMillan, Stephen Buchwald, Dean Toste and Jeffrey Long have recently been identified as some of the world’s top 100 chemists. That’s great news for them and also great news for Chemical Science – we’re delighted to have so many world leaders handling manuscripts and setting the scientific standards for our flagship journal.

The top 100 list, compiled by Thomson Reuters, also contains a number of Chemical Science authors. Overall, this is an impressive position for such a new journal, putting us on a par with other more established premier journals in the general chemistry arena. So if you want your paper to be seen and handled by the best, submit to Chemical Science.

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New treatment for Alzheimer’s disease

A new treatment for Alzheimer’s disease has been developed by Canadian and US scientists.

Chris Orvig at the University of British Columbia, Canada, and colleagues incorporated a thioflavin dye molecule with pyridinones. The dye is used as a marker for detecting amyloid protein deposits in tissues – a sign of neurodegenerative disease – and pyridinones cross the blood-brain barrier and trap the metal ions that cause the Alzheimer’s disease.

Targeting memory loss

Read the full news story in Chemistry World and download Orvig’s Chemical Science Edge article for free.

——-
Wonwoo Nam is the new Chemical Science Associate Editor for bioinorganic chemistry. Submit your bioinorganic research to his editorial office to be seen with the best.
——-

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Happy New Year to all our Chinese authors, referees and readers!

We are celebrating the Chinese New Year of the Rabbit by highlighting some of the articles across the general chemistry journals that have made us ‘hop’ with excitement.

Chinese New Year of the Rabbit

These top articles by Chinese authors are FREE to access until the end of February. Download them today and leave your comments below.

Morphology control for high performance organic thin film transistors
Wei Shao, Huanli Dong, Lang Jiang and Wenping Hu 
Chem. Sci., 2011, DOI: 10.1039/C0SC00502A

Tailoring Au-core Pd-shell Pt-cluster nanoparticles for enhanced electrocatalytic activity
Ping-Ping Fang, Sai Duan, Xiao-Dong Lin, Jason R. Anema, Jian-Feng Li, Olivier Buriez, Yong Ding, Feng-Ru Fan, De-Yin Wu, Bin Ren, Zhong Lin Wang, Christian Amatore and Zhong-Qun Tian 
Chem. Sci., 2011, DOI: 10.1039/C0SC00489H

Ir-catalyzed highly selective addition of pyridyl C–H bonds to aldehydes promoted by triethylsilane
Bi-Jie Li and Zhang-Jie Shi 
Chem. Sci., 2011, DOI: 10.1039/C0SC00419G

Single microcrystals of organoplatinum(II) complexes with high charge-carrier mobility
Chi-Ming Che, Cheuk-Fai Chow, Mai-Yan Yuen, V. A. L. Roy, Wei Lu, Yong Chen, Stephen Sin-Yin Chui and Nianyong Zhu 
Chem. Sci., 2011, 2, 216-220

Artificial selenoenzymes: Designed and redesigned
Xin Huang, Xiaoman Liu, Quan Luo, Junqiu Liu and Jiacong Shen
Chem. Soc. Rev., 2011, DOI: 10.1039/C0CS00046A

The recent synthesis and application of silicon-stereogenic silanes: A renewed and significant challenge in asymmetric synthesis
Li-Wen Xu, Li Li, Guo-Qiao Lai and Jian-Xiong Jiang
Chem. Soc. Rev., 2011, DOI: 10.1039/C0CS00037J

Supramolecular amphiphiles
Xi Zhang and Chao Wang  
Chem. Soc. Rev., 2011, 40, 94-101

Ordered mesoporous materials as adsorbents
Zhangxiong Wu and Dongyuan Zhao
Chem. Commun., 2011, DOI: 10.1039/C0CC04909C

Semiconductor quantum dots photosensitizing release of anticancer drug
Zhenzhen Liu, Qiuning Lin, Qi Huang, Hui Liu, Chunyan Bao, Wenjin Zhang, Xinhua Zhong and Linyong Zhu 
Chem. Commun., 2011, 47, 1482-1484

Novel triptycene-derived hosts: synthesis and their applications in supramolecular chemistry
Chuan-Feng Chen 
Chem. Commun., 2011, 47, 1674-1688

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Why does chemistry beat the curse of dimensionality?

In a typical chemical reaction, the goal is to find the best conditions to get the highest yield. Combinations of reagents, catalysts, temperatures and times are tested to find the optimal conditions. Finding the best combinations should require testing the majority of the possible combinations, but typically only 5–10 combinations are tested to avoid the ‘curse of dimensionality’ –  where the number of possible experiments grows exponentially with the number of variables. 

Now, US scientists reporting in Chemical Science say that, contrary to this reasoning, experience shows that synthesis and property optimisations are far easier to achieve than the curse of dimensionality suggests. They put forward the ‘OptiChem’ theory, concluding that the most efficient method is to change all important variables, performed with automated high-throughput synthesis.

Intrigued? Download the Edge article by Herschel Rabitz and colleagues to learn more.

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Jump-starting prebiotic photochemistry

Photocatalysis of organic molecules in fatty acid membranes offers a plausible method for energy transfer and storage in prebiotic systems. We don’t know how early cells were formed – one suggestion is that the initial cell like structures were made through the self-assembly of fatty acids to form vesicles. However, this hypothesis still leaves many questions, including how these vesicles could harness energy for chemical reactions – an essential step for creating more complex systems. 

In an Edge article published in Chemical Science, James Boncella and colleagues have reported that they developed a primitive energy transduction mechanism. Their research demonstrates that photocatalytic reactions involving polycyclic aromatic hydrocarbons (PAH) trapped in the vesicle membrane are capable of capturing and storing energy. 

Graphical abstract: Prebiotically relevant mixed fatty acid vesicles support anionic solute encapsulation and photochemically catalyzed trans-membrane charge transport

The vesicles are made from a hydrophobic membrane of fatty acids and polycyclic aromatic hydrocarbons surrounding an interior void containing metal anions. This membrane acts as barrier that prevents charged molecules from entering and leaving the vesicle. In a series of chemical reactions electrons are transferred across the membrane and trapped in charged molecules contained in the interior void. The cycle uses the PAH in the membrane as a photocatalyst to reduce Fe(CN)63- inside the vesicle. The PAH is then regenerated by oxidising EDTA molecules outside the cell which act as the electron source. Boncella explains that the cycle is a single electron process for harvesting energy. The next question is: “Can we use this energy to do useful chemistry?” 

Unlike conventional methods to create vesicles the team used a complex mixture of short chain fatty acids and polycyclic aromatic hydrocarbons based on the composition of carbonaceous meteorites. The team hopes that these conditions mimic the environment found on earth thousands of years ago.

James Boncella reveals more about his work in a Chemical Science audio file, which accompanies his Edge article. Download it for free and let us know what you think of his research.

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Close encounter makes modifying proteins easy

A powerful strategy for selectively modifying the side-chains of proteins has been developed, which is hoped will enable the creation of new tools to investigate protein interactions involved in human diseases.

Modifying the side-chains of the amino acids that make up proteins is simple, but because a particular type of side-chain may appear many times in a given protein, modifying just one of them is a tough challenge. Brian Popp and Zachary Ball at Rice University, Houston, have been using chemical reactivity ideas and reaction design to try and solve this problem. 

In their solution, they decided to dispense with the standard approach of designing a highly selective reagent. Instead, they used a reagent that is hardly selective at all, but one that only works in the presence of a rhodium catalyst. The trick is to place the catalyst exactly where it’s needed by attaching it to a coiled peptide that binds to the right bit of the target protein. This brings the catalyst and the side-chain into close proximity, allowing them to react as soon as the reagent – a diazo derivative of styrene ­– is added.

Ball thinks that this approach is ‘a big step forward’. The main benefit is that the high reactivity of the diazo compound allows it to react with the side-chains of over half the naturally occurring amino acids, a broader range than any established method. The method is also highly specific, as any catalytic units that start to react where they are not wanted are quickly destroyed by reaction with water, which is the solvent for the reaction. 

 As well as looking to establish the robustness of their new method, future work may involve investigating how it could be used to tag, image, or modify the structure or function of natural proteins. “We believe this work will create powerful tools to investigate transient protein interactions, such as those along signalling pathways that lead to human disease,” says Ball.

Download the Edge article from Chemical Science for free to read more about this exciting work.

To encounter more exceptional research, sign up for the Chemical Science e-alert.

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Selective photocatalytic bromination

A greener, non-toxic method for brominating aromatic hydrocarbons has been developed by Japanese scientists. Using 9-mesityl-10-methylacridinium ion as the photocatalyst, Shunichi Fukuzumi‘s team at Osaka University selectively brominated a range of aromatic hydrocarbons and thiophenes under visible light irradiation, using aqueous hydrogen bromide as the Br source and oxygen as the oxidant.

Graphical abstract: Selective photocatalytic aerobic bromination with hydrogen bromide via an electron-transfer state of 9-mesityl-10-methylacridinium ion

 A number of bromination protocols use elemental bromine and N-bromosuccinimide as the Br sources, but these are toxic, hazardous and can over-brominate, producing mixtures. The photocatalytic reaction will enable scientists to synthesise brominated compounds on a large scale without the cost of isolation and purification.

Find out more by downloading Fukuzumi’s Chemical Science Edge article for free.

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RSC Prizes and Awards – only 10 days left to nominate!

Do you know someone who has made a significant contribution to advancing the chemical sciences?

Our Prizes and Awards  recognise achievements by individuals, teams and organisations in advancing the chemical sciences. Winners receive up to £5000 and a medal or inscribed memento.

Showcase inspiring science and gain the recognition deserved – Nominate yourself or a colleague

Nomination categories include:

Analytical Chemistry
Biosciences
Education 
Environment, Sustainability & Energy 
Industry & Technology 
Inorganic Chemistry 
Materials Chemistry 
Organic Chemistry 
Physical Chemistry 

Nominations close 31 January 2011

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Chemical Science Issue 2 out now!

The latest issue (2) of Chemical Science is now online. Read it for free today!

Graphical abstract: Mechanised materials

The issue features a Mini review by Fraser Stoddart and colleagues on mechanised materials, which starts off with my favourite phrase from the whole issue:

‘…mankind has attempted to mimic the natural world—building wings to fly like the birds and fabricating systems to harness energy from the sun like our botanical brethren.’

Stoddart goes on to discuss several synthetic molecular machines that have been pinned down on surfaces to induce macroscale function and motion, then highlights some bioconjugated molecular devices which are capable of harnessing motion.

Graphical abstract: Control of nano/molecular systems by application of macroscopic mechanical stimuli

There is also a Perspective by Katsuhiko Ariga and colleagues, who illustrate how nanoscience and nanotechnology can be accessed physically from the macroscopic world according to three categories: physico-chemical properties,
chemical events and bio-related functions.

There’s plenty more, from nanolithography to lipid bilayer membranes to total synthesis.

Let us know what you think of the issue by leaving a comment below. Don’t forget you can sign up for the Chemical Science e-alerts and follow us on Twitter to stay abreast with the latest developments.

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