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:6/22/2016)... 22, 2016 On Monday, the Department of ... to share solutions for the Biometric Exit Program. The ... Border Protection (CBP), explains that CBP intends to add ... the United States , in order to ... imposters. Logo - http://photos.prnewswire.com/prnh/20160622/382209LOGO ...
(Date:6/20/2016)... , June 20, 2016 Securus Technologies, ... technology solutions for public safety, investigation, corrections and ... prisons involved, it has secured the final acceptance ... facilities for Managed Access Systems (MAS) installed. Furthermore, ... facilities to be installed by October, 2016. MAS ...
(Date:6/15/2016)... 15, 2016 Transparency Market ... Recognition Market by Application Market - Global Industry Analysis Size ... to the report, the  global gesture recognition market ... and is estimated to grow at a CAGR ... 2024.  Increasing application of gesture recognition ...
Breaking Biology News(10 mins):
(Date:6/27/2016)... June 27, 2016  Liquid Biotech ... funding of a Sponsored Research Agreement with The ... cells (CTCs) from cancer patients.  The funding will ... levels correlate with clinical outcomes in cancer patients ... will then be employed to support the design ...
(Date:6/24/2016)... ... June 24, 2016 , ... While the majority of commercial spectrophotometers and ... and the 6000i models are higher end machines that use the more unconventional z-dimension ... light beam from the bottom of the cuvette holder. , FireflySci has developed ...
(Date:6/23/2016)... Mass. , June 23, 2016   ... development of novel compounds designed to target cancer ... napabucasin, has been granted Orphan Drug Designation from ... the treatment of gastric cancer, including gastroesophageal junction ... stemness inhibitor designed to inhibit cancer stemness pathways ...
(Date:6/23/2016)... ... June 23, 2016 , ... Charm Sciences, Inc. is pleased ... received AOAC Research Institute approval 061601. , “This is another AOAC-RI approval of ... Salter, Vice President of Regulatory and Industrial Affairs. “The Peel Plate methods perform ...
Breaking Biology Technology: