Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

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• 作者：Rainer Wilcken ; Markus O. Zimmermann ; Andreas Lange ; Andreas C. Joerger ; Frank M. Boeckler
• 刊名：Journal of Medicinal Chemistry
• 出版年：2013
• 出版时间：February 28, 2013
• 年：2013
• 卷：56
• 期：4
• 页码：1363-1388
• 全文大小：1507K
• 年卷期：v.56,no.4(February 28, 2013)
• ISSN：1520-4804

文摘

Halogen bonding has been known in material science for decades, but until recently, halogen bonds in protein鈥搇igand interactions were largely the result of serendipitous discovery rather than rational design. In this Perspective, we provide insights into the phenomenon of halogen bonding, with special focus on its role in drug discovery. We summarize the theoretical background defining its strength and directionality, provide a systematic analysis of its occurrence and interaction geometries in protein鈥搇igand complexes, and give recent examples where halogen bonding has been successfully harnessed for lead identification and optimization. In light of these data, we discuss the potential and limitations of exploiting halogen bonds for molecular recognition and rational drug design.