Determining the atomic structure of natural products more rapidly and accurately

phys.org | 9/20/2018 | Staff
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Many drugs are derived from natural products. But before natural products can be exploited, chemists must first determine their structure and stereochemistry. This can be a major challenge, particularly when the molecules cannot be crystallized and contain only few hydrogen atoms. A new NMR-based method, developed at the Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP), now simplifies the analysis and produces more accurate results. The work has been published in the Journal of the American Chemical Society.

Natural products are present in antibiotics, painkillers and cancer drugs, playing a key role in around 60 percent of all FDA approved drugs. Plants, fungi and sessile marine organisms are particularly promising sources, because many of them possess chemical defenses to deter predators. However, identification of potential drug candidates is a challenge. First, researchers must accurately determine the structure and stereochemistry (the spatial arrangement of atoms) of the molecules. Without this information, chemists will be unable to synthesize the molecules and develop them into drugs. Moreover, the structure is needed to establish whether the molecule has previously been discovered.

Diffraction - Method - Molecules - Chemists - Resonance

Besides the X-ray diffraction method, which can only be applied to the crystallizable molecules, chemists usually use nuclear magnetic resonance (NMR) spectroscopy for structure determination. Most recently, the NMR-based parameter "residual chemical shift anisotropy" has taken on particular importance in this context. Studies from the past two to three years have shown that this parameter facilitates the very accurate determination of the structure and stereochemistry of organic molecules. However, this requires the use of special instruments that are not available in all laboratories. And then there is the matter of the time-consuming methods of analysis involved in data analysis.

Researchers from the Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP) have now developed a method that enables the residual chemical shift anisotropy to be measured much more easily and effectively. Partners from...
(Excerpt) Read more at: phys.org
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