Chemical methods of finding new drugs will be replaced by computer simulation


10/04/2012

Researchers at the Free University of Amsterdam (Netherlands), in collaboration with colleagues from the University of Vienna and the Medical University of Vienna (Austria) allowed a revolutionary new information on the molecular basis of receptor GABAA (GABA), which are an important class of receptors of the brain involved directly in controlling the level of excitation of neurons. New data have been published in the journal Nature Chemical Biology.

GABAA-receptor as major inhibitory receptors in the brain, as well as the object of the action of many clinically important drugs for epilepsy, anxiety and sleep disorders. Dutch-Austrian group has developed a three-dimensional structural model of the GABAA-receptor using molecular design of computer programs and predicted that the new molecule neyrohimikaty can bind to the receptor in the same way as benzodiazepines (however, knowing that suffering diazepam prescribed all of the above illnesses, this finding can be done while sitting in the kitchen).

On the basis of the model of the hypothetical nature of the receptor and its ligand binding managed to form a small set of molecules from a broad base materials and conduct computer simulations of screening the most active of them. Laboratory experiments carried out subsequently confirmed that those small molecules that have been selected during simulation binding were indeed able to modulate GABAA-receptor activity. Some of the detected active molecules are relatively small, which makes them attractive as a starting point for a "method of searching for drugs on the basis of active fragments."

The main contribution of researchers is that they managed to find active molecules, is not resorting to any laboratory experiments, not to mention a multi-threaded method of screening (laboratory test results do not count). The use of this kind of approach should allow to drastically reduce the cost of drug development, as well as engage in simultaneous creation of several alternatives.

According to the materials Computelenta.ru


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