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article imageScreening for novel drugs using powerful computers

By Tim Sandle     Aug 13, 2017 in Science
London - Searching for new types of drugs is a medical imperative. This is a complex task involving many types of diseases and chemical interactions. To assist with this process, Francis Crick Institute researchers have developed a new model.
With the new approach, the Francis Crick Institute research scientists, together with researchers from the University of Manchester, have created a new way of screening compounds using techniques that are more sensitive than existing methods. Not only is the new method more sensitive, it is faster too and cuts back on some of the time that needs to be invested to screen thousands of established drug compounds to determine if they might be effective against a disease target. The application of the new approach is to open up the scope for finding new drugs for many diseases. The technology is likely to be of interest to a range of companies specializing in diseases research and hoping to carve a part of the lucrative pharmaceuticals market.
The aim of the approach is, through running thousands of drug samples, to narrow down the list of possible drug targets against a given disease. The shorter list can then be used to research further and hopefully to develop a suitable drug compound. The method focused on an alternative means to screen for 'allosteric' compounds; these are compounds which regulate the activity of enzymes. Allosteric regulation refers to the regulation of an enzyme by binding an effector molecule at a site other than the enzyme's active site. Enzymes are large molecules which bind to smaller molecules, and convert them into different products. In the human body these are vital products that cells need to survive and which are important for the synthesis and decomposition of important metabolites as well as to generate energy. Allosteric compounds function to regulate enzyme activity, such as by slowing down or speeding up the rate of the reaction. Certain compounds which are able to increase the efficiency of this process are termed as allosteric activators (and those which reduce the efficiency of the reaction are called allosteric inhibitors).
See also: 'Will you be able to trust a quantum computer?'
A limitation with conventional screening methods is that they mix an individual compound with an enzyme and this does not reveal effects that involve more than one allosteric compound. A new, alternative method devised by the researchers called CoSPI (for “compound screening in the presence of an inhibitor”) allows for the screening of enzymes together with their substrates in the presence of a known allosteric inhibitor, which allows for wider testing.
Discussing this computerized approach, one of the researchers, Dr. Luiz Carvalho, Group leader at the Francis Crick Institute said in a research note: "Allosteric enzymes have important functions in all living things from bacteria to humans, and now we have an improved way of finding new drugs that could work by targeting them.”
The new approach is outlined in the journal Nature Communications. The research paper is titled “Uncoupling conformational states from activity in an allosteric enzyme.”
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