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Simulating in tiny steps gave birth to long-sought-after method

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Posted April 23, 2014

Using computer simulations to predict which drug candidates offer the greatest potential has thus far not been very reliable, because both small drug-like molecules and the amino acids of proteins vary so much in their chemistry. Uppsala researchers have now cunningly managed to develop a method that has proven to be precise, reliable and general.

The largest class of human target proteins for drugs are the so-called G-protein-coupled. They are targets for about 40 per cent of all drugs on the market. These receptors are found in the cell membrane and handle the communication between the outside and the inside. When they react to external stimuli, by binding molecules, for example, a structural transformation takes place on the inside that triggers a signalling cascade (see 2012 Nobel Prize in Chemistry).

– In this way these receptors regulate our senses of smell, taste and vision as well as a number of other conditions and feelings, explains Professor Johan Åqvist, who directed the study, which is now being published in the prestigious journal PLOS Computational Biology.

Of the roughly 900 G-linked-protein receptors in humans, today we know the three-dimensional molecular structure of only about twenty. It is important to know this when drugs are developed.

The method used today to understand how the receptors function is complicated and time-consuming. First the binding strength of series of molecules is measured (the binding of so-called agonists and antagonists). Then mutations are induced in the receptors in order to see how the binding properties are affected.

Read more at: Phys.org

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