Navigation Links
New computational tool for cancer treatment
Date:1/29/2010

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. Benot 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 organic molecule) 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 Molecular Modeling group, "This is a satisfactory proof of principle showing that computational techniques can produce very effective inhibitors for specific cancer targets with high yield. This is very encouraging for future drug developments in the academic environment."


'/>"/>

Contact: Dr. Andrew Simpson
212-450-1542
Ludwig Institute for Cancer Research
Source:Eurekalert

Page: 1

Related biology news :

1. Computational microscope peers into the working ribosome
2. Petascale computational tools could revolutionize understanding of genomic evolution
3. Symposium marks 20th anniversary of Theoretical and Computational Biophysics Group
4. 7th annual [BC]2 Basel Computational Biology Conference Molecular Evolution June 18-19, 2009
5. Computational model examines the pathways of Alzheimers that strikes at the young
6. Computational model examines the pathways of Alzheimers that strikes at the young
7. 7th [BC]2 Basel Computational Biology Conference
8. Oxford Journals and the International Society for Computational Biology announce new partnership
9. New computational technique allows comparison of whole genomes as easily as whole books
10. Supercomputer provides massive computational boost to biomedical research at TGen
11. Penn presents inaugural symposium on applied mathematics and computational science
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:1/13/2017)... 2017 Sandata Technologies, LLC, a leading ... industry, including Electronic Visit Verification™ (EVV™), announced today ... as Senior Vice President of Product Management. ... homecare experience to Sandata, where he will be ... align Sandata,s suite of solutions with the needs ...
(Date:1/12/2017)... 12, 2017  Trovagene, Inc. (NASDAQ: TROV ... today announced that it has signed agreements with seven ... the Middle East for commercialization ... the first wave of international distribution agreements for Trovagene,s ... samples. The initial partners will introduce Trovagene,s ...
(Date:1/12/2017)... 2017  New research undertaken by Fit Small Business ... 1,000 participants were simply asked which office technology had they ... consider standard issue.  Insights on what will be ... from futurists and industry leaders including Penelope Trunk , ... Some of these findings included; ...
Breaking Biology News(10 mins):
(Date:1/17/2017)... ... January 17, 2017 , ... ... Rheumatoid Factor (RF) to its VALIDATE® SP2 calibration verification / linearity test kit. ... human serum base. Each VALIDATE® SP2 kit is prepared using the CLSI recommended ...
(Date:1/17/2017)... ... January 17, 2017 , ... MS Technologies™ and ... Balance™ GT Soybean Performance System will combine industry-leading genetics with a double herbicide-tolerant ... the new Balance® Bean herbicide. The Balance™ GT Soybean Performance System will benefit ...
(Date:1/17/2017)... Jan. 17, 2017 The Global Implantable ... CAGR of around 7.5% over the next decade ... of the prominent trends that the market is ... diseases & graft transplant surgeries and medical implants ... market is categorized into immunomodulatory biomaterials, natural, polymers, ...
(Date:1/17/2017)...  An international team of researchers from UC ... Hospital Albrechtsen Research Centre/University of Manitoba have identified ... need affecting nearly one in 15 Americans. Published ... results identify small molecule drugs with neuroprotective and ... in animal models of metabolic, chemical and infection ...
Breaking Biology Technology: