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Chemists find better way to manipulate 3D structure of molecules

Sept. 21 (UPI) — Scientists have developed a more efficient and effective way to manipulate the 3D structure of molecules, a breakthrough that could improve the process of discovering and designing new drugs.

The breakthrough builds on the work of chemist Akira Suzuki, who won a Nobel prize for his development of palladium-catalyzed coupling reactions. Suzuki and his research partners showed carbon atoms could be bonded using palladium catalysts.

The work aided the drug discovery and synthesis process, but the method only allowed scientists to manipulate molecules in 2D.

Most medical compounds involve chiral molecules, molecules that can exist in two forms — as two mirror images, like a right hand and left hand. Often, the mirror image of a medically beneficial chiral molecule can have adverse effects.

“Controlling the orientation of atoms in the 3D structure of molecules is critical in the drug discovery process,” Mark Biscoe, researcher at the Graduate Center of the City University of New York, said in a news release.

Biscoe and his colleagues at GC/CUNY worked with scientists at the University of Utah to develop models to predict how phosphine additives would influence palladium-catalyzed coupling reactions. Using the model’s predictions, scientists developed methods to precisely orient 2D molecules within 3D structures.

“By understanding how different phosphine ligands influence the final geometry of cross-coupling products, we were able to develop reliable methods for selectively retaining or inverting the geometry of a molecule,” said researcher Shibin Zhao, a GC/CUNY doctoral student. “This means we’re now able to control the final geometry of a molecule more efficiently.”

Instead of producing a large library of 2D molecules, scientists will now be able to generate 3D molecules using palladium-catalyzed coupling reactions. The breakthrough — described this week in the journal Science — will help scientists more accurately predict the potential medical benefits of different molecules and more efficiently design new drugs.

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Science News – UPI.com

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