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Discovery of new binding elements in DPP-4 inhibition and their applications in novel DPP-4 inhibitor design |
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| Authors: | Liang Gui-Bai Qian Xiaoxia Biftu Tesfaye Singh Suresh Gao Ying-Duo Scapin Giovanna Patel Sangita Leiting Barbara Patel Reshma Wu Joseph Zhang Xiaoping Thornberry Nancy A Weber Ann E |
| Affiliation: | gui-bai_liang@merck.comMerck Research Laboratories, Department of Medicinal Chemistry, Merck & Co., Inc., PO Box 2000, Rahway, NJ 07065, USA. |
| Abstract: | Probing with tool molecules, and by modeling and X-ray crystallography the binding modes of two structurally distinct series of DPP-4 inhibitors led to the discovery of a rare aromatic fluorine H-bond and the spatial requirement for better biaryl binding in the DPP-4 enzyme active site. These newly found binding elements were successfully incorporated into novel DPP-4 inhibitors. |
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