Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Researchers turn computers into powerful allies in the fight against AIDS

08.10.2014

The battle against AIDS cannot be won in the laboratory alone. To fight the potentially deadly virus that 34 million people are suffering from we need help from computers. Now research fron University of Southern Denmark turns computers into powerful allies in the battle.

Effective treatment of HIV-virus is a race against time: Many of the drugs that have been potent killers of HIV-virus, have today lost their power, because the virus has become resistant to them. As a result science must constantly develop new drugs that can attack the virus in new ways.

Now researchers from the University of Southern Denmark present a method to speed up the important development work up with an order of several hundred percent.

It now takes not years, but months or even only weeks to find new compounds that have the potential to become a new HIV drug. Finding suitable compounds that can specifically inhibit the HIV virus, is crucial in AIDS research, explains postdoc Vasantanathan Poongavanam from Department of Physics, Chemistry and Pharmacy, University of Southern Denmark:

... more about:
»HIV »HIV virus »HIV-1 »RNase »Researchers »ability »drugs »enzymes

"HIV is a retrovirus that contains enzymes which make it able to copy itself with the help of host genetic material and thus reproduce. If you can block these enzymes’ ability to replicate itself, the virus cannot reproduce."

The needle in the haystack
An almost infinite number of different substances can be synthetized in a laboratory. Some of them may prove to inhibit HIV-virus’s reproduction, but finding them is like finding a needle in a haystack.

"It takes enormous amounts of time and resources, to go through millions and millions of compounds.  With the techniques used today, it may take years to carry out a screening of possible compounds”.

In addition, it takes time to turn an effective compound into a safe pharmaceutical agent that can get on the market.

"Today, it generally takes nearly 14 years from the time you find a drug candidate to get it on the market. Anything that can shorten that time is an important improvement”, says Vasanthanathan Poongavanam.

Until now, researchers have been hampered by slow computers and inaccurate prediction models when they ask computers to identify compounds that may be effective against HIV. Now the SDU researchers have managed to develop an effective model at a time when significantly more powerful computers have become available.

“Our work shows that computer based predictions are a extremely fast, accurate and promising methodology in the drug discovery projects”, says Vasanthanathan Poongavanam.

14 new compounds found
With the new methods based on quantum mechanics and molecular mechanics, Vasanthanathan Poongavanam and his colleague, Jacob Kongsted, screened half a million compounds and found 25 that were interesting to investigate further. These 25 were tested in a conventional laboratory experiment, and 14 of them were found to inhibit HIV virus's ability to reproduce.

"It took us only a few weeks to find these 14 very interesting compounds, whereas before it would have taken years", explains Vasanthanathan Poongavanam.

The 14 compounds have now been taken over by Italian researchers who continue working with them at the University of Cagliari. The next step is to carry out advanced experiments on these compounds. If they are positive, the compounds may go on the market as a drug against HIV.

Illustration HIV virus (big purple balls) are entering a host cell. Once they have entered, they deliver their cargo of viral RNA (purple capsule looking container). The container also carries enzymes needed for the virus to copy itself, and the goal is to inhibit these enzymes so that the virus no longer can copy itself. 

The description of the new method are published in the journals Integrative Biology and Plos One

Ref: Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes. Vasanthanathan Poongavanam, Jógvan Haugaard Magnus Olsen, Jacob Kongsted. DOI: 10.1039 / C4IB00111G.

Inhibitor Ranking Through QM based Chelation Calculations for Virtual Screening of HIV-1 RNase H inhibition, Vasanthanathan Poongavanam, Casper Steinmann, Jacob Kongsted, PLoS ONE 9(6): e98659. doi:10.1371/journal.pone.0098659

Contact Postdoc Vasanthanathan Poongavanam, nathan@sdu.dk. Tel: +45 65502570. Mobile: +45 23377705.

Read also
Researchers discover why Listeria bacterium is so hard to fight
Scientists closing in on new obesity drug
Protein researchers closing in on the mystery of schizophrenia

Birgitte Svennevig | Eurek Alert!
Further information:
http://www.sdu.dk/en/Om_SDU/Fakulteterne/Naturvidenskab/Nyheder/2014_10_07_HIV_chemistry

Further reports about: HIV HIV virus HIV-1 RNase Researchers ability drugs enzymes

More articles from Health and Medicine:

nachricht Satellites, airport visibility readings shed light on troops' exposure to air pollution
09.12.2016 | Veterans Affairs Research Communications

nachricht Oxygen can wake up dormant bacteria for antibiotic attacks
08.12.2016 | Penn State

All articles from Health and Medicine >>>

The most recent press releases about innovation >>>

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

Im Focus: Electron highway inside crystal

Physicists of the University of Würzburg have made an astonishing discovery in a specific type of topological insulators. The effect is due to the structure of the materials used. The researchers have now published their work in the journal Science.

Topological insulators are currently the hot topic in physics according to the newspaper Neue Zürcher Zeitung. Only a few weeks ago, their importance was...

Im Focus: Significantly more productivity in USP lasers

In recent years, lasers with ultrashort pulses (USP) down to the femtosecond range have become established on an industrial scale. They could advance some applications with the much-lauded “cold ablation” – if that meant they would then achieve more throughput. A new generation of process engineering that will address this issue in particular will be discussed at the “4th UKP Workshop – Ultrafast Laser Technology” in April 2017.

Even back in the 1990s, scientists were comparing materials processing with nanosecond, picosecond and femtosesecond pulses. The result was surprising:...

Im Focus: Shape matters when light meets atom

Mapping the interaction of a single atom with a single photon may inform design of quantum devices

Have you ever wondered how you see the world? Vision is about photons of light, which are packets of energy, interacting with the atoms or molecules in what...

Im Focus: Novel silicon etching technique crafts 3-D gradient refractive index micro-optics

A multi-institutional research collaboration has created a novel approach for fabricating three-dimensional micro-optics through the shape-defined formation of porous silicon (PSi), with broad impacts in integrated optoelectronics, imaging, and photovoltaics.

Working with colleagues at Stanford and The Dow Chemical Company, researchers at the University of Illinois at Urbana-Champaign fabricated 3-D birefringent...

Im Focus: Quantum Particles Form Droplets

In experiments with magnetic atoms conducted at extremely low temperatures, scientists have demonstrated a unique phase of matter: The atoms form a new type of quantum liquid or quantum droplet state. These so called quantum droplets may preserve their form in absence of external confinement because of quantum effects. The joint team of experimental physicists from Innsbruck and theoretical physicists from Hannover report on their findings in the journal Physical Review X.

“Our Quantum droplets are in the gas phase but they still drop like a rock,” explains experimental physicist Francesca Ferlaino when talking about the...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

ICTM Conference 2017: Production technology for turbomachine manufacturing of the future

16.11.2016 | Event News

Innovation Day Laser Technology – Laser Additive Manufacturing

01.11.2016 | Event News

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

14.10.2016 | Event News

 
Latest News

Researchers identify potentially druggable mutant p53 proteins that promote cancer growth

09.12.2016 | Life Sciences

Scientists produce a new roadmap for guiding development & conservation in the Amazon

09.12.2016 | Ecology, The Environment and Conservation

Satellites, airport visibility readings shed light on troops' exposure to air pollution

09.12.2016 | Health and Medicine

VideoLinks
B2B-VideoLinks
More VideoLinks >>>