Over the past few years, I have found myself reading more and more of Angewandte Chemie, a weekly peer-reviewed journal. Besides its interesting editorial content, covering all fields of chemistry, it tends to publish very interesting findings in the area of chemistry as it relates to the fragrance and flavor industry. The issue 18 is devoted to such a topic—the scent prediction. The cover of the magazine is scented with the lily of the valley fragrance. The choice is appropriate, since the interdisciplinary team headed by Reinhold Tacke of University of Würzburg, Philip Kraft of Givaudan Schweiz Inc., and Hanns Hatt of University of Bochum demonstrates in the article the ability to predict the odor intensties of molecules Bourgeonal and Lilial (which tend to be used for as part of the lily of the valley accords in perfumery) and their silicon analogues on the basis of their stereoelectronic properties. As the researchers note, “Our computer calculations are exclusively based on the surface shape of the scent molecules, which is defined by their electrons… These results thus unambiguously prove that it is this electronic surface structure of a molecule that determines the interaction between a scent molecule and its olfactory receptors—and thus defines its fragrance.”
Although the article requires some knowledge of chemistry in order to follow the argument, it is nevertheless a fascinating and highly recommended read. See the feature about it on Leffingwell as well as a detailed overview published in Innovations Report. The full text can be acquired from Interscience.
Citation: Leszek Doszczak, Philip Kraft, Hans-Peter Weber, Rüdiger Bertermann, Annika Triller, Hanns Hatt, Reinhold Tacke. Prediction of Perception: Probing the hOR17-4 Olfactory Receptor Model with Silicon Analogues of Bourgeonal and Lilial, Angewandte Chemie International Edition. Volume 46, Issue 18 , Pages 3367 – 3371.