Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

New crystal structure of Alzheimer’s drug predicted

22.09.2005


Issued by EPSRC on behalf of the UK e-Science Programme
Highlight from forthcoming e-Science All Hands meeting 2005

A challenge, presented at last year’s e-Science All Hands meeting, has resulted in an e-Science project achieving one of the holy grails of the pharmaceutical industry – the computational prediction of a previously unidentified crystal structure, or polymorph, of a drug molecule.


Researchers working on the e-materials project picked up the gauntlet and successfully predicted a new polymorph of the Alzheimer’s drug, piracetam. The work of the e-materials project will be presented at this year’s e-Science All Hands meeting which is being held in Nottingham from 20-22 September 2005.

The action of a drug is dependent not only on its chemical composition, but also on the way in which the drug molecules arrange themselves. For example, crystal structure can affect the drug’s solubility and hence its rate of absorption into the bloodstream. An unexpected polymorph could alter the drug’s therapeutic properties if it inadvertently contaminated the standard formulation.

Polymorphs are the bane of the pharmaceutical industry because they can be difficult to predict. Industrial chemists put a lot of effort into searching for new polymorphs using experimental techniques, but they can never be sure they have found them all. A new polymorph can turn up years later, sometimes resulting in the withdrawal of a drug from the market whilst the problem is identified and solved. Pharmaceutical companies are also keen to patent every polymorph of a drug to prevent a rival from undercutting them later with a new, therapeutically effective version.

The e-materials project, funded by the Engineering and Physical Sciences Research Council (EPSRC) as part of the e-Science Core Programme, is applying Grid technologies to address this problem. "We chose to study piracetam because it’s a well understood drug with three known polymorphs. We thought it was a good one to test our new methods against," says Professor Sally Price from University College, London (UCL).

After presenting her work at last year’s e-Science All Hands meeting, Professor Price was presented with a challenge. Dr Colin Pulham from the University of Edinburgh asked her to predict the crystal structure of a new polymorph of piracetam that he had discovered using high pressure crystallisation techniques. "I told Professor Price that we had discovered a new form, but I didn’t tell her what is was. If her techniques were effective, she should be able to find it," he says.

Predicting polymorphism in molecular structures is computationally very demanding. Millions of possible structures need to be analysed to identify those that are likely to be the most stable. Professor Price conducted the piracetam analysis on a campus grid at UCL. The e-materials project is building up a database containing the outputs of polymorphism searches and analysis at the Central Laboratory for the Research Councils (CCLRC). The database and a dataportal will shortly be available on the National Grid Service, providing information on an increasing range of molecules that may help identify other new polymorphs.

A few months after her challenge, Professor Price submitted a list of candidate structures in order of probability. The first on the list matched the structure that Dr Pulham and his team had found experimentally. "It was bang, spot on," he says. "This result does a lot for the credibility of our methodology," adds Professor Price.

The two continue to collaborate over other molecular polymorphisms, with Professor Price’s predictions of new polymorphs guiding Dr Pulham’s experiments, as well as vice versa. The next challenge is to develop the new e-Science techniques further to find polymorphism in increasingly complex molecules.

Judy Redfearn | EurekAlert!
Further information:
http://www.epsrc.ac.uk
http://www.allhands.org.uk/

More articles from Life Sciences:

nachricht A Map of the Cell’s Power Station
18.08.2017 | Albert-Ludwigs-Universität Freiburg im Breisgau

nachricht On the way to developing a new active ingredient against chronic infections
18.08.2017 | Deutsches Zentrum für Infektionsforschung

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Fizzy soda water could be key to clean manufacture of flat wonder material: Graphene

Whether you call it effervescent, fizzy, or sparkling, carbonated water is making a comeback as a beverage. Aside from quenching thirst, researchers at the University of Illinois at Urbana-Champaign have discovered a new use for these "bubbly" concoctions that will have major impact on the manufacturer of the world's thinnest, flattest, and one most useful materials -- graphene.

As graphene's popularity grows as an advanced "wonder" material, the speed and quality at which it can be manufactured will be paramount. With that in mind,...

Im Focus: Exotic quantum states made from light: Physicists create optical “wells” for a super-photon

Physicists at the University of Bonn have managed to create optical hollows and more complex patterns into which the light of a Bose-Einstein condensate flows. The creation of such highly low-loss structures for light is a prerequisite for complex light circuits, such as for quantum information processing for a new generation of computers. The researchers are now presenting their results in the journal Nature Photonics.

Light particles (photons) occur as tiny, indivisible portions. Many thousands of these light portions can be merged to form a single super-photon if they are...

Im Focus: Circular RNA linked to brain function

For the first time, scientists have shown that circular RNA is linked to brain function. When a RNA molecule called Cdr1as was deleted from the genome of mice, the animals had problems filtering out unnecessary information – like patients suffering from neuropsychiatric disorders.

While hundreds of circular RNAs (circRNAs) are abundant in mammalian brains, one big question has remained unanswered: What are they actually good for? In the...

Im Focus: RAVAN CubeSat measures Earth's outgoing energy

An experimental small satellite has successfully collected and delivered data on a key measurement for predicting changes in Earth's climate.

The Radiometer Assessment using Vertically Aligned Nanotubes (RAVAN) CubeSat was launched into low-Earth orbit on Nov. 11, 2016, in order to test new...

Im Focus: Scientists shine new light on the “other high temperature superconductor”

A study led by scientists of the Max Planck Institute for the Structure and Dynamics of Matter (MPSD) at the Center for Free-Electron Laser Science in Hamburg presents evidence of the coexistence of superconductivity and “charge-density-waves” in compounds of the poorly-studied family of bismuthates. This observation opens up new perspectives for a deeper understanding of the phenomenon of high-temperature superconductivity, a topic which is at the core of condensed matter research since more than 30 years. The paper by Nicoletti et al has been published in the PNAS.

Since the beginning of the 20th century, superconductivity had been observed in some metals at temperatures only a few degrees above the absolute zero (minus...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

Call for Papers – ICNFT 2018, 5th International Conference on New Forming Technology

16.08.2017 | Event News

Sustainability is the business model of tomorrow

04.08.2017 | Event News

Clash of Realities 2017: Registration now open. International Conference at TH Köln

26.07.2017 | Event News

 
Latest News

A Map of the Cell’s Power Station

18.08.2017 | Life Sciences

Engineering team images tiny quasicrystals as they form

18.08.2017 | Physics and Astronomy

Researchers printed graphene-like materials with inkjet

18.08.2017 | Materials Sciences

VideoLinks
B2B-VideoLinks
More VideoLinks >>>