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Niu Huang's Lab

@NIBS

Congratulations to the best poster award winner

Posted by Luyao Ma on August 22, 2019
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Exploration of Halogen Bonds by Replacing the Protein Binding-Site Waters

Brief introduction: Halogen bonds (XBs) are increasingly attracting attention in the field of structure-based drug design, limited utilization of XBs in structure-based drug design has stimulated efforts to develop more effective computational guidance. Here, we analyzed the binding-site water properties of crystal structures with characterized XBs between ligand halogen atoms and protein backbone carbonyls and, thus, found that halogen atoms involved in XBs frequently replace binding-site waters upon ligand binding. Moreover, we observed that the preferential directionality of XBs aligned well with the orientations of these replaced waters, and these replaced waters exhibited differential energetic characteristics. Combining with the geometrical characteristics of XBs, we proposed a practical strategy for rational drug design utilizing XBs. Then, we explored XBs between the scaffold of ibrutinib and its kinase target protein BTK based on the strategy, and the XBs were validated by systematic structure-activity relationship studies and free energy calculations. Our studies provided a practical approach for rational drug design utilizing XBs with protein backbone carbonyl groups.

Congratulations to the best poster award winner

Posted by Luyao Ma on August 22, 2019
Posted in news 

Congratulations to Dr. Yang Li won the “Best Poster Award”, entitled “Identification PDE6D as a novel target of Sorafenib by PROTACs technology” at the 2019 Chinese Medicinal Chemistry Symposium (CMCS) & CPA-EFMC International Symposium on Medicinal Chemistry (CPA-EFMC ISMC) in Chengdu, Sichuan.

NIBS 15th summers

Posted by Luyao Ma on August 19, 2019
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A survey of the role of nitrile groups in protein-ligand interactions.

Posted by Luyao Ma on April 18, 2019
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A survey of the role of nitrile groups in protein-ligand interactions.