New Approach Developed to Map Chemical Structure of Drugs


Researchers developed a new technique for determining protein structures and chemical structures of antibiotics, hormones, and other compounds at an enhanced speed.

Chemists are involved in drug development and its verifications using various methods and techniques. The conventional method of drug verification for its structure takes long time ranging from months to years depending on the molecule. The new approach performs the task at great speed between 30 minutes to a day. The work was published online October 16, 2018 in Angewandte Chemie and October 17, 2018 at

The researchers observed atom-by-atom connectivity of the molecule through a technique called X-ray crystallography. In this process the crystals are bombarded with X-rays to calculate the structure of the molecule based on the withdrawal movement of X-rays.

Brian Stoltz, organic chemist at Caltech and a coauthor of the study, said, “It’s how pharmaceutical companies verify drugs’ composition and purity, for instance. But most techniques for discerning chemical structures are indirect. It’s like having a fingerprint, an artist’s sketch, and dental records when what you want is a photo.”

The researchers including Tim Gruene of the Paul Scherrer Institute in Villigen, Switzerland, and his team analyzed the powder of cold medication containing a mixture of active and inactive ingredients, and determined the structure of acetaminophen inside. The technique is supposed to open new avenues in the field of pharmaceutical industry, allowing drug-regulating agencies to verify the molecules at a faster rate than before. Moreover, scientists hope that their findings will help chemists in unambiguously designing molecular structures of complex drugs.


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