Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:


New malaria enzyme laid bare with help of computer calculations


Using only computers, a research team at Uppsala University in Sweden has managed to reveal both the structure and the function of a newly discovered enzyme from the most dangerous malaria parasite, Plasmodium falciparum. All that was needed was the amino acid sequence of the enzyme. The findings may represent a breakthrough for future pharmaceutical research.

The research was carried out within the framework of a project (RAPID) at the Uppsala University Center for Structural Biology, Medical Chemistry, and Computer Chemistry, which was established last year and is directed by Professor Alwyn Jones. The aim is to develop drugs for some of the most severe and widely spread diseases in the world, such as malaria and TB. The results, which recently came out as an “accelerated publication” in the journal Biochemistry, are the work of Professor Johan Åqvist and doctoral student Sinisa Bjelic.

“The enzyme we studied is a new type, with previously unknown catalyst groups. This made it especially interesting as a target molecule for new drugs. Using only computer calculations, we succeeded in revealing both what it looks like and how it functions. It’s the first time anybody ever did that,” says Johan Åqvist.

They started by comparing the enzyme’s amino acid sequence with other known sequences. Then they ran computer simulations of how it might move in order to find possible structures, after which they looked at plausible combinations for how a substrate, a small peptide, might stick to the enzyme. In this way it was possible to predict the structure of the enzyme, how the substrate bonds, and the mechanism and rapidity of the chemical reaction. The fit with experimental data was good.

“In the past researchers have managed to predict reaction mechanisms on the basis of known structures, but this time we started from scratch.”

The malaria parasite under study, Plasmodium falciparum, has several enzymes that directly attack hemoglobin in the blood when it invades. There is a tremendous interest in these enzymes among drug researchers. Today 1-3 million people die of malaria every year, and there is growing concern that the numbers will increase further.

“Millions of people are infected, and the parasite quickly develops resistance to new drugs,” says Johan Åqvist.

Anneli Waara | alfa
Further information:

More articles from Life Sciences:

nachricht Novel mechanisms of action discovered for the skin cancer medication Imiquimod
21.10.2016 | Technische Universität München

nachricht Second research flight into zero gravity
21.10.2016 | Universität Zürich

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

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

Im Focus: New 3-D wiring technique brings scalable quantum computers closer to reality

Researchers from the Institute for Quantum Computing (IQC) at the University of Waterloo led the development of a new extensible wiring technique capable of controlling superconducting quantum bits, representing a significant step towards to the realization of a scalable quantum computer.

"The quantum socket is a wiring method that uses three-dimensional wires based on spring-loaded pins to address individual qubits," said Jeremy Béjanin, a PhD...

Im Focus: Scientists develop a semiconductor nanocomposite material that moves in response to light

In a paper in Scientific Reports, a research team at Worcester Polytechnic Institute describes a novel light-activated phenomenon that could become the basis for applications as diverse as microscopic robotic grippers and more efficient solar cells.

A research team at Worcester Polytechnic Institute (WPI) has developed a revolutionary, light-activated semiconductor nanocomposite material that can be used...

Im Focus: Diamonds aren't forever: Sandia, Harvard team create first quantum computer bridge

By forcefully embedding two silicon atoms in a diamond matrix, Sandia researchers have demonstrated for the first time on a single chip all the components needed to create a quantum bridge to link quantum computers together.

"People have already built small quantum computers," says Sandia researcher Ryan Camacho. "Maybe the first useful one won't be a single giant quantum computer...

Im Focus: New Products - Highlights of COMPAMED 2016

COMPAMED has become the leading international marketplace for suppliers of medical manufacturing. The trade fair, which takes place every November and is co-located to MEDICA in Dusseldorf, has been steadily growing over the past years and shows that medical technology remains a rapidly growing market.

In 2016, the joint pavilion by the IVAM Microtechnology Network, the Product Market “High-tech for Medical Devices”, will be located in Hall 8a again and will...

Im Focus: Ultra-thin ferroelectric material for next-generation electronics

'Ferroelectric' materials can switch between different states of electrical polarization in response to an external electric field. This flexibility means they show promise for many applications, for example in electronic devices and computer memory. Current ferroelectric materials are highly valued for their thermal and chemical stability and rapid electro-mechanical responses, but creating a material that is scalable down to the tiny sizes needed for technologies like silicon-based semiconductors (Si-based CMOS) has proven challenging.

Now, Hiroshi Funakubo and co-workers at the Tokyo Institute of Technology, in collaboration with researchers across Japan, have conducted experiments to...

All Focus news of the innovation-report >>>



Event News

#IC2S2: When Social Science meets Computer Science - GESIS will host the IC2S2 conference 2017

14.10.2016 | Event News

Agricultural Trade Developments and Potentials in Central Asia and the South Caucasus

14.10.2016 | Event News

World Health Summit – Day Three: A Call to Action

12.10.2016 | Event News

Latest News

Resolving the mystery of preeclampsia

21.10.2016 | Health and Medicine

Stanford researchers create new special-purpose computer that may someday save us billions

21.10.2016 | Information Technology

From ancient fossils to future cars

21.10.2016 | Materials Sciences

More VideoLinks >>>