New computational tool for cancer treatment

Jan 29, 2010

Many human tumors express indoleamine 2,3-dioxygenase (IDO), an enzyme which mediates an immune-escape in several cancer types. Researchers in the Molecular Modeling group at the SIB Swiss Institute of Bioinformatics and Dr. Benoît J. Van den Eynde's group at the Ludwig Institute for Cancer Research Ltd (LICR) Brussels Branch developed an approach for creating new IDO inhibitors by computer-assisted structure-based drug design. The study was presented in the January 2010 online issue of the Journal of Medicinal Chemistry.

The docking algorithm EADock, used for this project, was developed by the Molecular Modeling Group over the last eight years. It provides solutions for the "lock-and-key" problem, wherein the protein active site is regarded as a "lock", which can be fitted with a "key" (usually a small ) able to regulate its activity. Once an interesting molecule has been obtained, synthesis and laboratory experiments are necessary to confirm or reject the prediction. This algorithm will soon be made available to the scientific community worldwide.

The scientists obtained a high success rate. Fifty percent of the molecules designed in silico were active IDO inhibitors in vitro. Compounds that displayed activities in the low micromolar to nanomolar range, made them suitable for further testing in tumor cell experiments and for in vivo evaluation in mice. If these studies are successful, scientists can begin evaluating these new compounds in patients undergoing cancer-immunotherapy.

According to Olivier Michielin, Assistant Member at the Lausanne Branch of LICR and leader of the SIB Swiss Institute of Bioinformatics group, "This is a satisfactory proof of principle showing that computational techniques can produce very effective inhibitors for specific targets with high yield. This is very encouraging for future drug developments in the academic environment."

Explore further: Chronic inflammation linked to 'high-grade' prostate cancer

Provided by Ludwig Institute for Cancer Research

not rated yet
add to favorites email to friend print save as pdf

Related Stories

IDO2 an active enzyme to target in pancreatic cancer

Dec 01, 2008

An enzyme that is overexpressed in pancreatic cancer cells may hold the key to successfully treating the disease with targeted immunotherapy, researchers from Thomas Jefferson University reported at the 2008 Annual Meeting ...

Inducing melanoma for cancer vaccine development

Mar 27, 2006

Cancer vaccines are being investigated in early-phase clinical trials around the world, with many of those trials recruiting patients with melanoma. Although tumor regressions have been seen in 10% to 20% of patients with ...

Synthetic Molecules Could Add Spice To Fight Against Cancer

Aug 18, 2008

Seeking to improve on nature, scientists used a spice-based compound as a starting point and developed synthetic molecules that, in lab settings, are able to kill cancer cells and stop the cells from spreading. The researchers ...

Primary driver of stomach cancer development identified

Apr 23, 2008

In a discovery that could lead to the development of new treatments for gastric cancer, scientists at the Melbourne Branch of the international Ludwig Institute for Cancer Research (LICR) have discovered what appears to be ...

Recommended for you

Unraveling the 'black ribbon' around lung cancer

Apr 17, 2014

It's not uncommon these days to find a colored ribbon representing a disease. A pink ribbon is well known to signify breast cancer. But what color ribbon does one think of with lung cancer?

User comments : 0

More news stories

Filipino tests negative for Middle East virus

A Filipino nurse who tested positive for the Middle East virus has been found free of infection in a subsequent examination after he returned home, Philippine health officials said Saturday.

Study says we're over the hill at 24

(Medical Xpress)—It's a hard pill to swallow, but if you're over 24 years of age you've already reached your peak in terms of your cognitive motor performance, according to a new Simon Fraser University study.

NASA's space station Robonaut finally getting legs

Robonaut, the first out-of-this-world humanoid, is finally getting its space legs. For three years, Robonaut has had to manage from the waist up. This new pair of legs means the experimental robot—now stuck ...

Ex-Apple chief plans mobile phone for India

Former Apple chief executive John Sculley, whose marketing skills helped bring the personal computer to desktops worldwide, says he plans to launch a mobile phone in India to exploit its still largely untapped ...

Egypt archaeologists find ancient writer's tomb

Egypt's minister of antiquities says a team of Spanish archaeologists has discovered two tombs in the southern part of the country, one of them belonging to a writer and containing a trove of artifacts including reed pens ...

Airbnb rental site raises $450 mn

Online lodging listings website Airbnb inked a $450 million funding deal with investors led by TPG, a source close to the matter said Friday.