Rational Drug Design
Rational drug design is at present based on docking studies. Docking predicts the binding orientation of the candidate drug molecule to its target protein that in turn predicts its affinity and activity. Docking algorithms are constantly being improved to make the predictions more reliable. However the pharmaceutical relevance of docking studies are constrained by the inability to predict the extent to which the drug molecules actually reach the target protein. Besides predicted affinity and activity may not be demonstrable in vitro. Hence most promising molecules on the drawing board fail to impress during clinical trials.
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But this is about to change! Researchers at Karolinska Institutet in Sweden have developed the first method for directly measuring the extent to which drugs reach their targets in the cell. They have developed a new tool called CETSA (Cellular Thermal Shift Assay), which utilise the concept that target proteins usually get stabilised when drug molecules bind.
The tool may also be useful in individualised treatment of certain conditions, especially malignancies based on the protein profile. Hope this technology does take off one day and introduce a paradigm shift in drug designing protocols.
1. Karolinska Institutet (2013, July 5). Technological breakthrough paves the way for better drugs. ScienceDaily. Retrieved July 16, 2013, from http://www.sciencedaily.com /releases/2013/07/130705101541.htm